[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate

C26H26ClNO7S — CID 25037645

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)ccc2C)cc1Cl
InChIInChI=1S/C26H26ClNO7S/c1-15-6-8-18(10-17(15)3)22(29)14-35-26(30)19-9-7-16(2)25(11-19)36(31,32)28-21-12-20(27)23(33-4)13-24(21)34-5/h6-13,28H,14H2,1-5H3
InChIKeyNTHDPDZBZKFRBR-UHFFFAOYSA-N
MW532.01 g/mol
LogP5.12
Rot. Bonds9

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate (PubChem CID 25037645) has the molecular formula C26H26ClNO7S and a molecular weight of 532.01 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
PubChem CID25037645
Molecular FormulaC26H26ClNO7S
Molecular Weight532.01 g/mol
Exact Mass531.11
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
SMILESCOc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)ccc2C)cc1Cl
InChIInChI=1S/C26H26ClNO7S/c1-15-6-8-18(10-17(15)3)22(29)14-35-26(30)19-9-7-16(2)25(11-19)36(31,32)28-21-12-20(27)23(33-4)13-24(21)34-5/h6-13,28H,14H2,1-5H3
InChIKeyNTHDPDZBZKFRBR-UHFFFAOYSA-N
XLogP5.12
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate
CID 25046576
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-N-(5-fluoro-2-methylphenyl)-4-methylbenzamide
CID 2085572
5-tert-butyl-N-(5-chloro-2,4-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 7938313
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 55948650
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 55596967
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 27993653
dimethyl 2-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 29424922
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 25409088
methyl 3-[(3-chloro-2-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35507003
[2-(3-chlorophenyl)-2-oxoethyl] 4-chloro-3-[(2,5-dichlorophenyl)sulfamoyl]benzoate
CID 25039534

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate (CID 25037645) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate is COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)ccc2C)cc1Cl.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate?
The InChIKey is NTHDPDZBZKFRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO7S/c1-15-6-8-18(10-17(15)3)22(29)14-35-26(30)19-9-7-16(2)25(11-19)36(31,32)28-21-12-20(27)23(33-4)13-24(21)34-5/h6-13,28H,14H2,1-5H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate has a molecular weight of 532.01 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(5-chloro-2,4-dimethoxyphenyl)sulfamoyl]-4-methylbenzoate is sourced from PubChem (CID 25037645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).