2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C30H34ClN3O4S — CID 133261609

IUPAC2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O4S/c1-23(30(36)32-26-14-5-2-6-15-26)33(21-24-12-11-13-25(31)20-24)29(35)22-34(27-16-7-3-8-17-27)39(37,38)28-18-9-4-10-19-28/h3-4,7-13,16-20,23,26H,2,5-6,14-15,21-22H2,1H3,(H,32,36)
InChIKeyACDIXQZBIFRPBG-UHFFFAOYSA-N
MW568.14 g/mol
LogP5.40
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133261609) has the molecular formula C30H34ClN3O4S and a molecular weight of 568.14 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID133261609
Molecular FormulaC30H34ClN3O4S
Molecular Weight568.14 g/mol
Exact Mass567.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H34ClN3O4S/c1-23(30(36)32-26-14-5-2-6-15-26)33(21-24-12-11-13-25(31)20-24)29(35)22-34(27-16-7-3-8-17-27)39(37,38)28-18-9-4-10-19-28/h3-4,7-13,16-20,23,26H,2,5-6,14-15,21-22H2,1H3,(H,32,36)
InChIKeyACDIXQZBIFRPBG-UHFFFAOYSA-N
XLogP5.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.14
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261633
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550791
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125086593
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125077636
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261640
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125100624
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627529
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132633003
(2R)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125099468
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 100551668
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100549644
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198443

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133261609) is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ACDIXQZBIFRPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4S/c1-23(30(36)32-26-14-5-2-6-15-26)33(21-24-12-11-13-25(31)20-24)29(35)22-34(27-16-7-3-8-17-27)39(37,38)28-18-9-4-10-19-28/h3-4,7-13,16-20,23,26H,2,5-6,14-15,21-22H2,1H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 568.14 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133261609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).