4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide

C25H27ClF2N2O3S — CID 163736627

IUPAC4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H27ClF2N2O3S/c1-2-17-4-3-5-18(10-17)15-29-16-25(31)24(13-19-11-21(27)14-22(28)12-19)30-34(32,33)23-8-6-20(26)7-9-23/h3-12,14,24-25,29-31H,2,13,15-16H2,1H3/t24-,25+/m0/s1
InChIKeyLEEFLTXYOXIHIS-LOSJGSFVSA-N
MW509.02 g/mol
LogP4.22
Rot. Bonds11

About 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide

4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide (PubChem CID 163736627) has the molecular formula C25H27ClF2N2O3S and a molecular weight of 509.02 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide
PubChem CID163736627
Molecular FormulaC25H27ClF2N2O3S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Name4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H27ClF2N2O3S/c1-2-17-4-3-5-18(10-17)15-29-16-25(31)24(13-19-11-21(27)14-22(28)12-19)30-34(32,33)23-8-6-20(26)7-9-23/h3-12,14,24-25,29-31H,2,13,15-16H2,1H3/t24-,25+/m0/s1
InChIKeyLEEFLTXYOXIHIS-LOSJGSFVSA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide (CID 163736627) is 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide?
The InChIKey is LEEFLTXYOXIHIS-LOSJGSFVSA-N. The full InChI is InChI=1S/C25H27ClF2N2O3S/c1-2-17-4-3-5-18(10-17)15-29-16-25(31)24(13-19-11-21(27)14-22(28)12-19)30-34(32,33)23-8-6-20(26)7-9-23/h3-12,14,24-25,29-31H,2,13,15-16H2,1H3/t24-,25+/m0/s1.
What are the key properties of 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide?
4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide has a molecular weight of 509.02 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 163736627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).