(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

C26H29BrN2O4S — CID 94862936

IUPAC(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H29BrN2O4S/c1-4-33-25-15-14-23(16-18(25)2)34(31,32)29-24(17-20-8-6-5-7-9-20)26(30)28-19(3)21-10-12-22(27)13-11-21/h5-16,19,24,29H,4,17H2,1-3H3,(H,28,30)/t19-,24+/m1/s1
InChIKeyCARIJUVMVCOYFE-DVECYGJZSA-N
MW545.50 g/mol
LogP4.92
Rot. Bonds10

About (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 94862936) has the molecular formula C26H29BrN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID94862936
Molecular FormulaC26H29BrN2O4S
Molecular Weight545.50 g/mol
Exact Mass544.10
IUPAC Name(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H29BrN2O4S/c1-4-33-25-15-14-23(16-18(25)2)34(31,32)29-24(17-20-8-6-5-7-9-20)26(30)28-19(3)21-10-12-22(27)13-11-21/h5-16,19,24,29H,4,17H2,1-3H3,(H,28,30)/t19-,24+/m1/s1
InChIKeyCARIJUVMVCOYFE-DVECYGJZSA-N
XLogP4.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 30143939
(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863030
(2R)-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30144193
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30144183
N-benzhydryl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890919
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30144142
(2R)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 30165324
N-[1-(4-chlorophenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871442
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 99945696
(2S)-N-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165304
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 30165111
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645904

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 94862936) is (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Br)cc2)cc1C.
What is the InChIKey of (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is CARIJUVMVCOYFE-DVECYGJZSA-N. The full InChI is InChI=1S/C26H29BrN2O4S/c1-4-33-25-15-14-23(16-18(25)2)34(31,32)29-24(17-20-8-6-5-7-9-20)26(30)28-19(3)21-10-12-22(27)13-11-21/h5-16,19,24,29H,4,17H2,1-3H3,(H,28,30)/t19-,24+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 545.50 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 94862936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).