[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate

C30H27ClN2O6S — CID 4002206

IUPAC[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H27ClN2O6S/c1-20-14-17-26(38-3)25(18-20)32-29(34)28(21-10-6-4-7-11-21)39-30(35)22-15-16-24(31)27(19-22)40(36,37)33(2)23-12-8-5-9-13-23/h4-19,28H,1-3H3,(H,32,34)
InChIKeyDFGISFZAZZHKLM-UHFFFAOYSA-N
MW579.07 g/mol
LogP6.02
Rot. Bonds9

About [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate

[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 4002206) has the molecular formula C30H27ClN2O6S and a molecular weight of 579.07 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID4002206
Molecular FormulaC30H27ClN2O6S
Molecular Weight579.07 g/mol
Exact Mass578.13
IUPAC Name[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCOc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C30H27ClN2O6S/c1-20-14-17-26(38-3)25(18-20)32-29(34)28(21-10-6-4-7-11-21)39-30(35)22-15-16-24(31)27(19-22)40(36,37)33(2)23-12-8-5-9-13-23/h4-19,28H,1-3H3,(H,32,34)
InChIKeyDFGISFZAZZHKLM-UHFFFAOYSA-N
XLogP6.02
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[Benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3854694
2-chloro-N-(2-methoxyphenyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1356335
methyl 2-chloro-5-{[N-(2-methoxyphenyl)-N-(phenylsulfonyl)glycyl]amino}benzoate
CID 1295791
4-{[(5-chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl}-N-(2-methoxyphenyl)benzamide
CID 1361816
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2373691
2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 2395136
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2399399
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(2-ethoxyphenyl)benzamide
CID 2458949
4-chloro-N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 2704849
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3586637
4-chloro-N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 4142014

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate (CID 4002206) is [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate is COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is DFGISFZAZZHKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O6S/c1-20-14-17-26(38-3)25(18-20)32-29(34)28(21-10-6-4-7-11-21)39-30(35)22-15-16-24(31)27(19-22)40(36,37)33(2)23-12-8-5-9-13-23/h4-19,28H,1-3H3,(H,32,34).
What are the key properties of [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 579.07 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 4002206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).