2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C28H32ClN3O4S — CID 132625556

IUPAC2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O4S/c1-4-30-28(34)26(18-22-11-6-5-7-12-22)31(19-23-13-9-8-10-21(23)2)27(33)20-32(37(3,35)36)25-16-14-24(29)15-17-25/h5-17,26H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyGMDFJTBXUISNOH-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.19
Rot. Bonds11

About 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132625556) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132625556
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C28H32ClN3O4S/c1-4-30-28(34)26(18-22-11-6-5-7-12-22)31(19-23-13-9-8-10-21(23)2)27(33)20-32(37(3,35)36)25-16-14-24(29)15-17-25/h5-17,26H,4,18-20H2,1-3H3,(H,30,34)
InChIKeyGMDFJTBXUISNOH-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132620413
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668466
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625783
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635693
N-ethyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132624563
(2S)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744038
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644783
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132632648
N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152864
(2R)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668732
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 132625161
2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633837

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132625556) is 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is GMDFJTBXUISNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-4-30-28(34)26(18-22-11-6-5-7-12-22)31(19-23-13-9-8-10-21(23)2)27(33)20-32(37(3,35)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-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 542.10 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132625556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).