(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C31H31ClN2O4S — CID 94862990

IUPAC(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C31H31ClN2O4S/c1-2-38-30-19-18-27(21-28(30)32)39(36,37)33-29(20-24-12-6-3-7-13-24)31(35)34(22-25-14-8-4-9-15-25)23-26-16-10-5-11-17-26/h3-19,21,29,33H,2,20,22-23H2,1H3/t29-/m0/s1
InChIKeyVLMGYZRVAOXOOR-LJAQVGFWSA-N
MW563.12 g/mol
LogP5.86
Rot. Bonds12

About (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 94862990) has the molecular formula C31H31ClN2O4S and a molecular weight of 563.12 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID94862990
Molecular FormulaC31H31ClN2O4S
Molecular Weight563.12 g/mol
Exact Mass562.17
IUPAC Name(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl
InChIInChI=1S/C31H31ClN2O4S/c1-2-38-30-19-18-27(21-28(30)32)39(36,37)33-29(20-24-12-6-3-7-13-24)31(35)34(22-25-14-8-4-9-15-25)23-26-16-10-5-11-17-26/h3-19,21,29,33H,2,20,22-23H2,1H3/t29-/m0/s1
InChIKeyVLMGYZRVAOXOOR-LJAQVGFWSA-N
XLogP5.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43889202
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30166041
(2R)-N-benzhydryl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863263
(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-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,5-dichlorophenyl)-3-phenylpropanamide
CID 94863229
(2R)-N-benzyl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 30143975
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3,4-dichlorophenyl)-3-phenylpropanamide
CID 94863226
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)-3-phenylpropanamide
CID 30166400
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 43891065
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-cycloheptyl-3-phenylpropanamide
CID 30166098
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(3-chloro-4-methoxyphenyl)-3-phenylpropanamide
CID 30166351

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 94862990) is (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl.
What is the InChIKey of (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is VLMGYZRVAOXOOR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31ClN2O4S/c1-2-38-30-19-18-27(21-28(30)32)39(36,37)33-29(20-24-12-6-3-7-13-24)31(35)34(22-25-14-8-4-9-15-25)23-26-16-10-5-11-17-26/h3-19,21,29,33H,2,20,22-23H2,1H3/t29-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 563.12 g/mol, XLogP of 5.86, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 94862990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).