o-Desethyl sildenafil

C₂₀H₂₆N₆O₄SCAS 139755-91-2446.53 g/mol

Open in Covalent MOL file

Phenol Sulfonamide Tertiary amine

Properties

Molecular formula: C₂₀H₂₆N₆O₄S
Molar mass: 446.53 g/mol
Exact mass: 446.1736 Da
logP: 0.92Crippen estimate
Polar surface area: 124.4 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 5

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H336 May cause drowsiness or dizziness33.3% of notifiers
H362 May cause harm to breast-fed children33.3% of notifiers
H412 Harmful to aquatic life with long lasting effects33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

139755-91-2

SMILES

CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)O)C

InChIKey

LTNJUPYNXDNXBO-UHFFFAOYSA-N

InChI

InChI=1S/C20H26N6O4S/c1-4-5-15-17-18(25(3)23-15)20(28)22-19(21-17)14-12-13(6-7-16(14)27)31(29,30)26-10-8-24(2)9-11-26/h6-7,12,27H,4-5,8-11H2,1-3H3,(H,21,22,28)

Weigh it out

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

Names and synonyms

1 names

Desethyl sildenafil

Work with o-Desethyl sildenafil

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

Similar compounds

Sildenafil139755-83-277 % similar Sildenafil citrate171599-83-063 % similar Aildenafil496835-35-958 % similar 5-(5-Chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one139756-22-253 % similar Udenafil268203-93-649 % similar 5-(2-Ethoxyphenyl)-1-methyl-3-N-propyl-1,6-dihydro-7H-pyrazolo[4,3-D]-7-pyrimidinone139756-21-149 % similar Acetildenafil831217-01-744 % similar Vardenafil dihydrochloride224789-15-541 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook