2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C28H32ClN3O4S — CID 132625645

IUPAC2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O4S/c1-4-30-28(34)26(18-22-8-6-5-7-9-22)32(19-23-12-10-21(2)11-13-23)27(33)20-31(3)37(35,36)25-16-14-24(29)15-17-25/h5-17,26H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyLSFYNSOCCJDXAS-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.05
Rot. Bonds11

About 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132625645) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132625645
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O4S/c1-4-30-28(34)26(18-22-8-6-5-7-9-22)32(19-23-12-10-21(2)11-13-23)27(33)20-31(3)37(35,36)25-16-14-24(29)15-17-25/h5-17,26H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyLSFYNSOCCJDXAS-UHFFFAOYSA-N
XLogP4.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132626322
2-[(4-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623349
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638811
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172167
N-ethyl-2-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132628168
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641015
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505862
2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633129
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-phenylpropanamide
CID 125089533
N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132632653
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638871
(2R)-N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100600416

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132625645) is 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is LSFYNSOCCJDXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-4-30-28(34)26(18-22-8-6-5-7-9-22)32(19-23-12-10-21(2)11-13-23)27(33)20-31(3)37(35,36)25-16-14-24(29)15-17-25/h5-17,26H,4,18-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 542.10 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132625645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).