2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C31H35ClFN3O4S — CID 133174696

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C31H35ClFN3O4S/c1-22-17-18-26(19-28(22)32)36(41(39,40)27-14-7-4-8-15-27)21-30(37)35(20-24-11-9-10-16-29(24)33)23(2)31(38)34-25-12-5-3-6-13-25/h4,7-11,14-19,23,25H,3,5-6,12-13,20-21H2,1-2H3,(H,34,38)
InChIKeyCMXFPCXRJYYMPQ-UHFFFAOYSA-N
MW600.16 g/mol
LogP5.85
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 133174696) has the molecular formula C31H35ClFN3O4S and a molecular weight of 600.16 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID133174696
Molecular FormulaC31H35ClFN3O4S
Molecular Weight600.16 g/mol
Exact Mass599.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C31H35ClFN3O4S/c1-22-17-18-26(19-28(22)32)36(41(39,40)27-14-7-4-8-15-27)21-30(37)35(20-24-11-9-10-16-29(24)33)23(2)31(38)34-25-12-5-3-6-13-25/h4,7-11,14-19,23,25H,3,5-6,12-13,20-21H2,1-2H3,(H,34,38)
InChIKeyCMXFPCXRJYYMPQ-UHFFFAOYSA-N
XLogP5.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.16
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062016
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125102334
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198514
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062142
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261640
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637313
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-benzylamino]-N-cyclopentylpropanamide
CID 132630575
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174693
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196232
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145560
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100554794
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174710

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 133174696) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is CMXFPCXRJYYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3O4S/c1-22-17-18-26(19-28(22)32)36(41(39,40)27-14-7-4-8-15-27)21-30(37)35(20-24-11-9-10-16-29(24)33)23(2)31(38)34-25-12-5-3-6-13-25/h4,7-11,14-19,23,25H,3,5-6,12-13,20-21H2,1-2H3,(H,34,38).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 600.16 g/mol, XLogP of 5.85, 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)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133174696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).