(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

C32H37Cl2N3O5S — CID 125061455

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H37Cl2N3O5S/c1-3-42-28-17-15-27(16-18-28)37(43(40,41)29-19-13-25(33)14-20-29)22-31(38)36(21-24-9-7-8-12-30(24)34)23(2)32(39)35-26-10-5-4-6-11-26/h7-9,12-20,23,26H,3-6,10-11,21-22H2,1-2H3,(H,35,39)/t23-/m1/s1
InChIKeyVRMQXKYSCNUDSK-HSZRJFAPSA-N
MW646.64 g/mol
LogP6.45
Rot. Bonds12

About (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125061455) has the molecular formula C32H37Cl2N3O5S and a molecular weight of 646.64 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125061455
Molecular FormulaC32H37Cl2N3O5S
Molecular Weight646.64 g/mol
Exact Mass645.18
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C32H37Cl2N3O5S/c1-3-42-28-17-15-27(16-18-28)37(43(40,41)29-19-13-25(33)14-20-29)22-31(38)36(21-24-9-7-8-12-30(24)34)23(2)32(39)35-26-10-5-4-6-11-26/h7-9,12-20,23,26H,3-6,10-11,21-22H2,1-2H3,(H,35,39)/t23-/m1/s1
InChIKeyVRMQXKYSCNUDSK-HSZRJFAPSA-N
XLogP6.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125050001
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100503864
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132633437
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100550099
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132642222
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695973
2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132635245
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132644450
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132640606
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132646624

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125061455) is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is VRMQXKYSCNUDSK-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H37Cl2N3O5S/c1-3-42-28-17-15-27(16-18-28)37(43(40,41)29-19-13-25(33)14-20-29)22-31(38)36(21-24-9-7-8-12-30(24)34)23(2)32(39)35-26-10-5-4-6-11-26/h7-9,12-20,23,26H,3-6,10-11,21-22H2,1-2H3,(H,35,39)/t23-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 646.64 g/mol, XLogP of 6.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125061455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).