N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

C28H35FN2O4S — CID 44582025

IUPACN-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cccc(F)c2C)cc1
InChIInChI=1S/C28H35FN2O4S/c1-20(2)18-31(36(33,34)24-15-13-23(35-4)14-16-24)19-28(32)27(17-22-9-6-5-7-10-22)30-26-12-8-11-25(29)21(26)3/h5-16,20,27-28,30,32H,17-19H2,1-4H3/t27-,28+/m0/s1
InChIKeyJBRKXSCMWDSZQF-WUFINQPMSA-N
MW514.66 g/mol
LogP4.87
Rot. Bonds12

About N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 44582025) has the molecular formula C28H35FN2O4S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID44582025
Molecular FormulaC28H35FN2O4S
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC NameN-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cccc(F)c2C)cc1
InChIInChI=1S/C28H35FN2O4S/c1-20(2)18-31(36(33,34)24-15-13-23(35-4)14-16-24)19-28(32)27(17-22-9-6-5-7-10-22)30-26-12-8-11-25(29)21(26)3/h5-16,20,27-28,30,32H,17-19H2,1-4H3/t27-,28+/m0/s1
InChIKeyJBRKXSCMWDSZQF-WUFINQPMSA-N
XLogP4.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-methoxy-phenyl)sulfonyl]amino]propyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078201
(5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-methoxy-phenyl)sulfonyl]amino]propyl]-3-(3-fluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078202
(5S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]-3-(3,4-difluorophenyl)-2-oxo-oxazolidine-5-carboxamide
CID 16078203
(5s)-N-[(1s,2r)-2-Hydroxy-3-[[(4-Methoxyphenyl)sulfonyl](2-Methylpropyl)amino]-1-(Phenylmethyl)propyl]-2-Oxo-3-[3-(Trifluoromethyl)phenyl]-5-Oxazolidinecarboxamide
CID 16078204
(5S)-N-[(1S,2R)-1-benzyl-3-[[(3-fluoro-4-methoxyphenyl)sulfonyl](isobutyl)amino]-2-hydroxypropyl]-3-(3-fluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078217
(5S)-N-[(1S,2R)-1-benzyl-3-[[(3-fluoro-4-methoxyphenyl)sulfonyl](isobutyl)amino]-2-hydroxypropyl]-3-(3,4-difluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078218
5-Oxazolidinecarboxamide, N-[(1S,2R)-2-hydroxy-3-[[(3-fluoro-4-methoxyphenyl)sulfonyl](2-methylpropyl)amino]-1-(phenylmethyl)propyl]-2-oxo-3-(3-trifluoromethylphenyl)-, (5S)-
CID 16078219
(5S)-N-[(1S,2R)-1-benzyl-3-[cyclopropylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-3-(3-fluorophenyl)-2-oxo-oxazolidine-5-carboxamide
CID 16078226
(5S)-N-[(1S,2R)-1-Benzyl-3-[(cyclopropylmethyl)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxypropyl]-3-(3,4-difluorophenyl)-2-oxooxazolidine-5-carboxamide
CID 16078227
(5R)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl[(4-methoxyphenyl)sulfonyl]amino]propyl]-2-oxo-3-phenyloxazolidine-5-carboxamide
CID 16078235
(5S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-oxazolidine-5-carboxamide
CID 49836401
(5S)-3-(2,4-difluorophenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 49836515

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 44582025) is N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)Nc2cccc(F)c2C)cc1.
What is the InChIKey of N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is JBRKXSCMWDSZQF-WUFINQPMSA-N. The full InChI is InChI=1S/C28H35FN2O4S/c1-20(2)18-31(36(33,34)24-15-13-23(35-4)14-16-24)19-28(32)27(17-22-9-6-5-7-10-22)30-26-12-8-11-25(29)21(26)3/h5-16,20,27-28,30,32H,17-19H2,1-4H3/t27-,28+/m0/s1.
What are the key properties of N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 514.66 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-(3-fluoro-2-methylanilino)-2-hydroxy-4-phenylbutyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 44582025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).