2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide

C32H34ClN3O4S — CID 132634163

IUPAC2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C32H34ClN3O4S/c1-3-19-34-32(38)30(21-24-11-5-4-6-12-24)35(22-25-13-9-16-27(33)20-25)31(37)23-36(41(2,39)40)29-18-10-15-26-14-7-8-17-28(26)29/h4-18,20,30H,3,19,21-23H2,1-2H3,(H,34,38)
InChIKeyZFYQENRGYZQBPD-UHFFFAOYSA-N
MW592.16 g/mol
LogP5.43
Rot. Bonds12

About 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132634163) has the molecular formula C32H34ClN3O4S and a molecular weight of 592.16 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132634163
Molecular FormulaC32H34ClN3O4S
Molecular Weight592.16 g/mol
Exact Mass591.20
IUPAC Name2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C32H34ClN3O4S/c1-3-19-34-32(38)30(21-24-11-5-4-6-12-24)35(22-25-13-9-16-27(33)20-25)31(37)23-36(41(2,39)40)29-18-10-15-26-14-7-8-17-28(26)29/h4-18,20,30H,3,19,21-23H2,1-2H3,(H,34,38)
InChIKeyZFYQENRGYZQBPD-UHFFFAOYSA-N
XLogP5.43
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.16
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633046
(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103490
N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133231555
2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152534
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100624536
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258765
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100620932
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258759
(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132637861
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258782
(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125089279

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132634163) is 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is ZFYQENRGYZQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O4S/c1-3-19-34-32(38)30(21-24-11-5-4-6-12-24)35(22-25-13-9-16-27(33)20-25)31(37)23-36(41(2,39)40)29-18-10-15-26-14-7-8-17-28(26)29/h4-18,20,30H,3,19,21-23H2,1-2H3,(H,34,38).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 592.16 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132634163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).