methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

C25H25ClN2O7S — CID 21371829

IUPACmethyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O7S/c1-16-5-9-19(10-6-16)36(31,32)28(18-8-12-22(33-2)23(14-18)34-3)15-24(29)27-17-7-11-21(26)20(13-17)25(30)35-4/h5-14H,15H2,1-4H3,(H,27,29)
InChIKeyQCLMQSWCCYBRKW-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.29
Rot. Bonds9

About methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 21371829) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID21371829
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Namemethyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O7S/c1-16-5-9-19(10-6-16)36(31,32)28(18-8-12-22(33-2)23(14-18)34-3)15-24(29)27-17-7-11-21(26)20(13-17)25(30)35-4/h5-14H,15H2,1-4H3,(H,27,29)
InChIKeyQCLMQSWCCYBRKW-UHFFFAOYSA-N
XLogP4.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 126413122
methyl 5-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]amino]-2-chlorobenzoate
CID 126269807
N-(3,4-dimethoxyphenyl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51343967
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1339298
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 46778032
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 51344163
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 21371829) is methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is QCLMQSWCCYBRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-16-5-9-19(10-6-16)36(31,32)28(18-8-12-22(33-2)23(14-18)34-3)15-24(29)27-17-7-11-21(26)20(13-17)25(30)35-4/h5-14H,15H2,1-4H3,(H,27,29).
What are the key properties of methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 533.00 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 21371829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).