Ramatroban

C₂₁H₂₁FN₂O₄SCAS 116649-85-5416.47 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Sulfonamide

Properties

Molecular formula: C₂₁H₂₁FN₂O₄S
Molar mass: 416.47 g/mol
Exact mass: 416.1206 Da
logP: 3.09Crippen estimate
Polar surface area: 88.4 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed39.1% of notifiers
H315 Causes skin irritation62.5% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation60.9% of notifiers

Aggregated from 64 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

116649-85-5

SMILES

O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2

InChIKey

LDXDSHIEDAPSSA-OAHLLOKOSA-N

InChI

InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1

Weigh it out

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

Names and synonyms

6 names

9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (3R)-
9H-Carbazole-9-propanoic acid, 3-[[(4-fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-, (R)-
(3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic acid
BAY-u 3405
Baynas
3-[(3R)-3-[(4-Fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid

Work with Ramatroban

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

N-[(4-Methylphenyl)sulfonyl]-L-glutamic acid4816-80-236 % similar Setipiprant866460-33-535 % similar 4-(4-Fluorophenyl)butanoic acid589-06-035 % similar 4-Fluorobenzenepentanoic acid24484-22-834 % similar 3-(4-Fluorophenyl)propionic acid459-31-434 % similar 3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid13610-59-833 % similar N-((4-Methylphenyl)sulfonyl)-L-phenylalanine13505-32-332 % similar 2-Oxo-1-benzimidazolinebutyric acid3273-68-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook