N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide

C28H32ClN3O7S — CID 126121734

IUPACN-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32ClN3O7S/c1-6-18(2)30-28(34)21-9-7-8-10-22(21)31-27(33)17-32(23-15-19(29)11-13-24(23)37-3)40(35,36)20-12-14-25(38-4)26(16-20)39-5/h7-16,18H,6,17H2,1-5H3,(H,30,34)(H,31,33)/t18-/m1/s1
InChIKeyMDLXMHAMVSBFNV-GOSISDBHSA-N
MW590.10 g/mol
LogP4.73
Rot. Bonds12

About N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide

N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide (PubChem CID 126121734) has the molecular formula C28H32ClN3O7S and a molecular weight of 590.10 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
PubChem CID126121734
Molecular FormulaC28H32ClN3O7S
Molecular Weight590.10 g/mol
Exact Mass589.16
IUPAC NameN-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32ClN3O7S/c1-6-18(2)30-28(34)21-9-7-8-10-22(21)31-27(33)17-32(23-15-19(29)11-13-24(23)37-3)40(35,36)20-12-14-25(38-4)26(16-20)39-5/h7-16,18H,6,17H2,1-5H3,(H,30,34)(H,31,33)/t18-/m1/s1
InChIKeyMDLXMHAMVSBFNV-GOSISDBHSA-N
XLogP4.73
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126415339
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126194
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126414906
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126139167
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(2-phenylphenyl)acetamide
CID 126120164
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710
N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126154518
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(1-phenylpropyl)acetamide
CID 43885299
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide (CID 126121734) is N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide?
The InChIKey is MDLXMHAMVSBFNV-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32ClN3O7S/c1-6-18(2)30-28(34)21-9-7-8-10-22(21)31-27(33)17-32(23-15-19(29)11-13-24(23)37-3)40(35,36)20-12-14-25(38-4)26(16-20)39-5/h7-16,18H,6,17H2,1-5H3,(H,30,34)(H,31,33)/t18-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide?
N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide has a molecular weight of 590.10 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide is sourced from PubChem (CID 126121734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).