2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C31H36ClN3O5S — CID 132635246

IUPAC2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O5S/c1-23(31(37)33-25-12-5-3-6-13-25)34(21-24-11-9-10-16-29(24)32)30(36)22-35(41(2,38)39)26-17-19-28(20-18-26)40-27-14-7-4-8-15-27/h4,7-11,14-20,23,25H,3,5-6,12-13,21-22H2,1-2H3,(H,33,37)
InChIKeyRSQJXKJXQUUPOL-UHFFFAOYSA-N
MW598.17 g/mol
LogP5.76
Rot. Bonds11

About 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 132635246) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID132635246
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O5S/c1-23(31(37)33-25-12-5-3-6-13-25)34(21-24-11-9-10-16-29(24)32)30(36)22-35(41(2,38)39)26-17-19-28(20-18-26)40-27-14-7-4-8-15-27/h4,7-11,14-20,23,25H,3,5-6,12-13,21-22H2,1-2H3,(H,33,37)
InChIKeyRSQJXKJXQUUPOL-UHFFFAOYSA-N
XLogP5.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125059303
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132644450
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125061060
(2R)-2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567776
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132642991
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132625278
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132635241
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062048
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132631712
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051616
N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132621519
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132619617

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 132635246) is 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RSQJXKJXQUUPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-23(31(37)33-25-12-5-3-6-13-25)34(21-24-11-9-10-16-29(24)32)30(36)22-35(41(2,38)39)26-17-19-28(20-18-26)40-27-14-7-4-8-15-27/h4,7-11,14-20,23,25H,3,5-6,12-13,21-22H2,1-2H3,(H,33,37).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 598.17 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132635246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).