(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C29H34ClN3O6S — CID 100673184

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC
InChIInChI=1S/C29H34ClN3O6S/c1-20(2)31-29(35)21(3)32(18-22-11-9-10-14-25(22)30)28(34)19-33(23-12-7-6-8-13-23)40(36,37)24-15-16-26(38-4)27(17-24)39-5/h6-17,20-21H,18-19H2,1-5H3,(H,31,35)/t21-/m0/s1
InChIKeySODNVSNFLUAWMO-NRFANRHFSA-N
MW588.13 g/mol
LogP4.49
Rot. Bonds12

About (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100673184) has the molecular formula C29H34ClN3O6S and a molecular weight of 588.13 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID100673184
Molecular FormulaC29H34ClN3O6S
Molecular Weight588.13 g/mol
Exact Mass587.19
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC
InChIInChI=1S/C29H34ClN3O6S/c1-20(2)31-29(35)21(3)32(18-22-11-9-10-14-25(22)30)28(34)19-33(23-12-7-6-8-13-23)40(36,37)24-15-16-26(38-4)27(17-24)39-5/h6-17,20-21H,18-19H2,1-5H3,(H,31,35)/t21-/m0/s1
InChIKeySODNVSNFLUAWMO-NRFANRHFSA-N
XLogP4.49
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132693859
(2S)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100673511
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132696653
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064396
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690892
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100672553
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100553518
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132691988
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125096403
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670409
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132756097
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 100553631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100673184) is (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)C)c2ccccc2)cc1OC.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is SODNVSNFLUAWMO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34ClN3O6S/c1-20(2)31-29(35)21(3)32(18-22-11-9-10-14-25(22)30)28(34)19-33(23-12-7-6-8-13-23)40(36,37)24-15-16-26(38-4)27(17-24)39-5/h6-17,20-21H,18-19H2,1-5H3,(H,31,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 588.13 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100673184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).