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

C26H29ClF2N2O4S — CID 58802591

IUPAC5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIInChI=1S/C26H29ClF2N2O4S/c1-3-17-5-4-6-18(9-17)15-30-16-24(32)23(12-19-10-21(28)14-22(29)11-19)31-36(33,34)26-13-20(27)7-8-25(26)35-2/h4-11,13-14,23-24,30-32H,3,12,15-16H2,1-2H3/t23-,24+/m1/s1
InChIKeySHVZVMJQDKQHOM-RPWUZVMVSA-N
MW539.04 g/mol
LogP4.23
Rot. Bonds12

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

5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide (PubChem CID 58802591) has the molecular formula C26H29ClF2N2O4S and a molecular weight of 539.04 g/mol. Its IUPAC name is 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
PubChem CID58802591
Molecular FormulaC26H29ClF2N2O4S
Molecular Weight539.04 g/mol
Exact Mass538.15
IUPAC Name5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2cc(Cl)ccc2OC)c1
InChIInChI=1S/C26H29ClF2N2O4S/c1-3-17-5-4-6-18(9-17)15-30-16-24(32)23(12-19-10-21(28)14-22(29)11-19)31-36(33,34)26-13-20(27)7-8-25(26)35-2/h4-11,13-14,23-24,30-32H,3,12,15-16H2,1-2H3/t23-,24+/m1/s1
InChIKeySHVZVMJQDKQHOM-RPWUZVMVSA-N
XLogP4.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.04
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 58802562
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide
CID 21086253
4-(2,4-dichlorophenoxy)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]butanamide
CID 57487625
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 68608969
5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 21085962
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
6-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-2-carboxamide
CID 57487703
[6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium
CID 142242459
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4,7-dimethoxy-1-benzofuran-5-carboxamide
CID 57483633

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide (CID 58802591) is 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2cc(Cl)ccc2OC)c1.
What is the InChIKey of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide?
The InChIKey is SHVZVMJQDKQHOM-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H29ClF2N2O4S/c1-3-17-5-4-6-18(9-17)15-30-16-24(32)23(12-19-10-21(28)14-22(29)11-19)31-36(33,34)26-13-20(27)7-8-25(26)35-2/h4-11,13-14,23-24,30-32H,3,12,15-16H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide?
5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide has a molecular weight of 539.04 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 58802591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).