(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C36H37ClFN3O4S — CID 125089407

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H37ClFN3O4S/c37-31-21-11-13-23-33(31)41(46(44,45)30-19-8-3-9-20-30)26-35(42)40(25-28-16-10-12-22-32(28)38)34(24-27-14-4-1-5-15-27)36(43)39-29-17-6-2-7-18-29/h1,3-5,8-16,19-23,29,34H,2,6-7,17-18,24-26H2,(H,39,43)/t34-/m1/s1
InChIKeyXTUCOJFSVRGJKR-UUWRZZSWSA-N
MW662.23 g/mol
LogP6.76
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125089407) has the molecular formula C36H37ClFN3O4S and a molecular weight of 662.23 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID125089407
Molecular FormulaC36H37ClFN3O4S
Molecular Weight662.23 g/mol
Exact Mass661.22
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H37ClFN3O4S/c37-31-21-11-13-23-33(31)41(46(44,45)30-19-8-3-9-20-30)26-35(42)40(25-28-16-10-12-22-32(28)38)34(24-27-14-4-1-5-15-27)36(43)39-29-17-6-2-7-18-29/h1,3-5,8-16,19-23,29,34H,2,6-7,17-18,24-26H2,(H,39,43)/t34-/m1/s1
InChIKeyXTUCOJFSVRGJKR-UUWRZZSWSA-N
XLogP6.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092195
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607262
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075307
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100554794
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100529083
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607097
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075945
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100510328
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509535
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125080984
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252315
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125089407) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)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-cyclohexyl-3-phenylpropanamide?
The InChIKey is XTUCOJFSVRGJKR-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37ClFN3O4S/c37-31-21-11-13-23-33(31)41(46(44,45)30-19-8-3-9-20-30)26-35(42)40(25-28-16-10-12-22-32(28)38)34(24-27-14-4-1-5-15-27)36(43)39-29-17-6-2-7-18-29/h1,3-5,8-16,19-23,29,34H,2,6-7,17-18,24-26H2,(H,39,43)/t34-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 662.23 g/mol, XLogP of 6.76, 12 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-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125089407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).