(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C25H26BrClN2O4S — CID 94863030

IUPAC(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C25H26BrClN2O4S/c1-3-33-24-14-13-21(16-22(24)27)34(31,32)29-23(15-18-7-5-4-6-8-18)25(30)28-17(2)19-9-11-20(26)12-10-19/h4-14,16-17,23,29H,3,15H2,1-2H3,(H,28,30)/t17-,23-/m0/s1
InChIKeyHDMIZBXYCHHEKK-SBUREZEXSA-N
MW565.92 g/mol
LogP5.27
Rot. Bonds10

About (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 94863030) has the molecular formula C25H26BrClN2O4S and a molecular weight of 565.92 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID94863030
Molecular FormulaC25H26BrClN2O4S
Molecular Weight565.92 g/mol
Exact Mass564.05
IUPAC Name(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C25H26BrClN2O4S/c1-3-33-24-14-13-21(16-22(24)27)34(31,32)29-23(15-18-7-5-4-6-8-18)25(30)28-17(2)19-9-11-20(26)12-10-19/h4-14,16-17,23,29H,3,15H2,1-2H3,(H,28,30)/t17-,23-/m0/s1
InChIKeyHDMIZBXYCHHEKK-SBUREZEXSA-N
XLogP5.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862936
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30144183
(2R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30144193
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 30143939
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144926
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144919
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 92645898
N-(3-bromophenyl)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891098
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 30166400
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 94860943
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 99945696

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 94863030) is (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is HDMIZBXYCHHEKK-SBUREZEXSA-N. The full InChI is InChI=1S/C25H26BrClN2O4S/c1-3-33-24-14-13-21(16-22(24)27)34(31,32)29-23(15-18-7-5-4-6-8-18)25(30)28-17(2)19-9-11-20(26)12-10-19/h4-14,16-17,23,29H,3,15H2,1-2H3,(H,28,30)/t17-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 565.92 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 94863030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).