(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C30H36ClN3O5S — CID 125048861

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-39-26-15-13-25(14-16-26)34(40(37,38)27-17-11-22(4)12-18-27)20-29(35)33(23(5)30(36)32-21(2)3)19-24-9-7-8-10-28(24)31/h7-18,21,23H,6,19-20H2,1-5H3,(H,32,36)/t23-/m1/s1
InChIKeyMWWXXHGLOLGUQL-HSZRJFAPSA-N
MW586.15 g/mol
LogP5.18
Rot. Bonds12

About (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125048861) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125048861
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H36ClN3O5S/c1-6-39-26-15-13-25(14-16-26)34(40(37,38)27-17-11-22(4)12-18-27)20-29(35)33(23(5)30(36)32-21(2)3)19-24-9-7-8-10-28(24)31/h7-18,21,23H,6,19-20H2,1-5H3,(H,32,36)/t23-/m1/s1
InChIKeyMWWXXHGLOLGUQL-HSZRJFAPSA-N
XLogP5.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132689455
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 125066472
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047935
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100552269
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125090404
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695973
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100565582
(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125075864
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091017
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691710
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103123
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132739921

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125048861) is (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is MWWXXHGLOLGUQL-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-6-39-26-15-13-25(14-16-26)34(40(37,38)27-17-11-22(4)12-18-27)20-29(35)33(23(5)30(36)32-21(2)3)19-24-9-7-8-10-28(24)31/h7-18,21,23H,6,19-20H2,1-5H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 5.18, 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-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125048861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).