2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

C27H31ClN2O6S — CID 99130643

IUPAC2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C27H31ClN2O6S/c1-6-22(19-9-7-18(2)8-10-19)29-27(31)17-30(23-15-20(28)11-13-24(23)34-3)37(32,33)21-12-14-25(35-4)26(16-21)36-5/h7-16,22H,6,17H2,1-5H3,(H,29,31)/t22-/m0/s1
InChIKeyIJANLOFIRKEIKP-QFIPXVFZSA-N
MW547.07 g/mol
LogP5.14
Rot. Bonds11

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (PubChem CID 99130643) has the molecular formula C27H31ClN2O6S and a molecular weight of 547.07 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
PubChem CID99130643
Molecular FormulaC27H31ClN2O6S
Molecular Weight547.07 g/mol
Exact Mass546.16
IUPAC Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
SMILESCC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1
InChIInChI=1S/C27H31ClN2O6S/c1-6-22(19-9-7-18(2)8-10-19)29-27(31)17-30(23-15-20(28)11-13-24(23)34-3)37(32,33)21-12-14-25(35-4)26(16-21)36-5/h7-16,22H,6,17H2,1-5H3,(H,29,31)/t22-/m0/s1
InChIKeyIJANLOFIRKEIKP-QFIPXVFZSA-N
XLogP5.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.07
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(1-phenylpropyl)acetamide
CID 43885299
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43894892
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 99130704
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 132633927
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 99956073
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 92676327
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43896563
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43895906
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methylsulfonylphenyl)propyl]acetamide
CID 43898072
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(2R)-pentan-2-yl]acetamide
CID 126342579
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(1S)-1-phenylpropyl]acetamide
CID 92671566
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylpropyl]acetamide
CID 92647383

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide (CID 99130643) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide.
What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is CC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1.
What is the InChIKey of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
The InChIKey is IJANLOFIRKEIKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31ClN2O6S/c1-6-22(19-9-7-18(2)8-10-19)29-27(31)17-30(23-15-20(28)11-13-24(23)34-3)37(32,33)21-12-14-25(35-4)26(16-21)36-5/h7-16,22H,6,17H2,1-5H3,(H,29,31)/t22-/m0/s1.
What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide?
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide has a molecular weight of 547.07 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[(1S)-1-(4-methylphenyl)propyl]acetamide is sourced from PubChem (CID 99130643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).