Delavirdine mesylate

C₂₃H₃₂N₆O₆S₂CAS 147221-93-0552.67 g/mol

Open in Covalent MOL file

Amide Secondary amine Sulfonamide Sulfonic acid Tertiary amine

Properties

Molecular formula: C₂₃H₃₂N₆O₆S₂
Molar mass: 552.67 g/mol
Exact mass: 552.1825 Da
logP: 2.22Crippen estimate
Polar surface area: 164.8 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 6

Hazards

Warning

H302 Harmful if swallowed92.9% of notifiers
H312 Harmful in contact with skin92.9% of notifiers
H315 Causes skin irritation92.9% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled92.9% of notifiers
H335 May cause respiratory irritation92.9% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

147221-93-0

SMILES

CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O

InChIKey

MEPNHSOMXMALDZ-UHFFFAOYSA-N

InChI

InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methanesulfonate (1:1)
Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-, monomethanesulfonate
U 90152S
U 90152E
U 90152T
Rescriptor
Rescripta
Delavirdine methane sulfonate

Work with Delavirdine mesylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Delavirdine136817-59-9Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

5-Methylsulfonaminoindole-2-carboxylic acid150975-95-443 % similar (5-Chloro-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone459168-41-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook