2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide

C18H22ClFN2O3S — CID 12952457

IUPAC2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCC(CCc1ccc(F)cc1)NCC(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H22ClFN2O3S/c1-12(2-3-13-4-7-15(20)8-5-13)22-11-17(23)14-6-9-16(19)18(10-14)26(21,24)25/h4-10,12,17,22-23H,2-3,11H2,1H3,(H2,21,24,25)
InChIKeyWJVNDSJGBYJCMF-UHFFFAOYSA-N
MW400.90 g/mol
LogP2.77
Rot. Bonds8

About 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide

2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (PubChem CID 12952457) has the molecular formula C18H22ClFN2O3S and a molecular weight of 400.90 g/mol. Its IUPAC name is 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
PubChem CID12952457
Molecular FormulaC18H22ClFN2O3S
Molecular Weight400.90 g/mol
Exact Mass400.10
IUPAC Name2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
SMILESCC(CCc1ccc(F)cc1)NCC(O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C18H22ClFN2O3S/c1-12(2-3-13-4-7-15(20)8-5-13)22-11-17(23)14-6-9-16(19)18(10-14)26(21,24)25/h4-10,12,17,22-23H,2-3,11H2,1H3,(H2,21,24,25)
InChIKeyWJVNDSJGBYJCMF-UHFFFAOYSA-N
XLogP2.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 45479962
3-chloro-2-fluoro-N-[(1R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 46902198
3-chloro-2-fluoro-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 53240237
4-Chloro-N-(2-hydroxy-1-methyl-2-phenyl-ethyl)-N-methyl-benzenesulfonamide
CID 3864270
SK&F 29029
CID 133201
2-Fluoro-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzenesulfonamide
CID 12952430
2-Fluoro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
CID 12952452
2-Fluoro-5-[2-[4-(3-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide
CID 12952461
N-[1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
CID 21078651
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-chloro-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 67170650
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-4-fluorobenzenesulfonamide
CID 68538984
N-[(2S,3S)-1-(4-chlorophenyl)-1-hydroxy-3-methylpentan-2-yl]-2-fluorobenzenesulfonamide
CID 68541684

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide (CID 12952457) is 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is CC(CCc1ccc(F)cc1)NCC(O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
The InChIKey is WJVNDSJGBYJCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O3S/c1-12(2-3-13-4-7-15(20)8-5-13)22-11-17(23)14-6-9-16(19)18(10-14)26(21,24)25/h4-10,12,17,22-23H,2-3,11H2,1H3,(H2,21,24,25).
What are the key properties of 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide?
2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide has a molecular weight of 400.90 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[4-(4-fluorophenyl)butan-2-ylamino]-1-hydroxyethyl]benzenesulfonamide is sourced from PubChem (CID 12952457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).