(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C30H33ClFN3O4S — CID 100554794

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClFN3O4S/c1-22(30(37)33-24-13-4-2-5-14-24)34(20-23-12-8-10-18-27(23)32)29(36)21-35(28-19-11-9-17-26(28)31)40(38,39)25-15-6-3-7-16-25/h3,6-12,15-19,22,24H,2,4-5,13-14,20-21H2,1H3,(H,33,37)/t22-/m1/s1
InChIKeyGLDSESTUWTVMPJ-JOCHJYFZSA-N
MW586.13 g/mol
LogP5.54
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100554794) has the molecular formula C30H33ClFN3O4S and a molecular weight of 586.13 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100554794
Molecular FormulaC30H33ClFN3O4S
Molecular Weight586.13 g/mol
Exact Mass585.19
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H33ClFN3O4S/c1-22(30(37)33-24-13-4-2-5-14-24)34(20-23-12-8-10-18-27(23)32)29(36)21-35(28-19-11-9-17-26(28)31)40(38,39)25-15-6-3-7-16-25/h3,6-12,15-19,22,24H,2,4-5,13-14,20-21H2,1H3,(H,33,37)/t22-/m1/s1
InChIKeyGLDSESTUWTVMPJ-JOCHJYFZSA-N
XLogP5.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]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-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125097933
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089407
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174693
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132634818
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198514
N-cyclopentyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133198733
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132635590
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059598
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132638449
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174696
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205118
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132635236

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100554794) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is GLDSESTUWTVMPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33ClFN3O4S/c1-22(30(37)33-24-13-4-2-5-14-24)34(20-23-12-8-10-18-27(23)32)29(36)21-35(28-19-11-9-17-26(28)31)40(38,39)25-15-6-3-7-16-25/h3,6-12,15-19,22,24H,2,4-5,13-14,20-21H2,1H3,(H,33,37)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 586.13 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100554794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).