(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

C26H29BrN2O3S — CID 94864304

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H29BrN2O3S/c1-17-14-19(3)24(15-18(17)2)20(4)28-26(30)25(16-21-8-6-5-7-9-21)29-33(31,32)23-12-10-22(27)11-13-23/h5-15,20,25,29H,16H2,1-4H3,(H,28,30)/t20-,25+/m1/s1
InChIKeyHSNOPWUDCACVEU-NLFFAJNJSA-N
MW529.50 g/mol
LogP5.14
Rot. Bonds8

About (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide

(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (PubChem CID 94864304) has the molecular formula C26H29BrN2O3S and a molecular weight of 529.50 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
PubChem CID94864304
Molecular FormulaC26H29BrN2O3S
Molecular Weight529.50 g/mol
Exact Mass528.11
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
SMILESCc1cc(C)c([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H29BrN2O3S/c1-17-14-19(3)24(15-18(17)2)20(4)28-26(30)25(16-21-8-6-5-7-9-21)29-33(31,32)23-12-10-22(27)11-13-23/h5-15,20,25,29H,16H2,1-4H3,(H,28,30)/t20-,25+/m1/s1
InChIKeyHSNOPWUDCACVEU-NLFFAJNJSA-N
XLogP5.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 30404196
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 30404331
(2S)-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 30404218
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 99945696
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 92645898
(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862936
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645904
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645902
(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863030
N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43889186
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(5-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 92645922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide (CID 94864304) is (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is Cc1cc(C)c([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1C.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
The InChIKey is HSNOPWUDCACVEU-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H29BrN2O3S/c1-17-14-19(3)24(15-18(17)2)20(4)28-26(30)25(16-21-8-6-5-7-9-21)29-33(31,32)23-12-10-22(27)11-13-23/h5-15,20,25,29H,16H2,1-4H3,(H,28,30)/t20-,25+/m1/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide?
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide has a molecular weight of 529.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 94864304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).