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

C35H38ClN3O4S — CID 133177040

IUPAC2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C35H38ClN3O4S/c1-44(42,43)39(32-22-12-17-27-15-8-10-20-30(27)32)25-34(40)38(24-28-16-9-11-21-31(28)36)33(23-26-13-4-2-5-14-26)35(41)37-29-18-6-3-7-19-29/h2,4-5,8-17,20-22,29,33H,3,6-7,18-19,23-25H2,1H3,(H,37,41)
InChIKeyQIILVIKDVFUPOP-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.35
Rot. Bonds11

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

2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133177040) has the molecular formula C35H38ClN3O4S and a molecular weight of 632.23 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133177040
Molecular FormulaC35H38ClN3O4S
Molecular Weight632.23 g/mol
Exact Mass631.23
IUPAC Name2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C35H38ClN3O4S/c1-44(42,43)39(32-22-12-17-27-15-8-10-20-30(27)32)25-34(40)38(24-28-16-9-11-21-31(28)36)33(23-26-13-4-2-5-14-26)35(41)37-29-18-6-3-7-19-29/h2,4-5,8-17,20-22,29,33H,3,6-7,18-19,23-25H2,1H3,(H,37,41)
InChIKeyQIILVIKDVFUPOP-UHFFFAOYSA-N
XLogP6.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133212422
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125086988
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125087896
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093326
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247639
(2S)-2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexylbutanamide
CID 100551974
(2R)-2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125103490
(2S)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578110
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125078605
(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125084506
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125093653
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100592447

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133177040) is 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cccc2ccccc12.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is QIILVIKDVFUPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O4S/c1-44(42,43)39(32-22-12-17-27-15-8-10-20-30(27)32)25-34(40)38(24-28-16-9-11-21-31(28)36)33(23-26-13-4-2-5-14-26)35(41)37-29-18-6-3-7-19-29/h2,4-5,8-17,20-22,29,33H,3,6-7,18-19,23-25H2,1H3,(H,37,41).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 632.23 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133177040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).