ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate

C25H25ClN2O7S — CID 43876679

IUPACethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O7S/c1-5-35-25(30)17-8-12-21(20(26)14-17)27-24(29)16-6-9-18(10-7-16)28(2)36(31,32)19-11-13-22(33-3)23(15-19)34-4/h6-15H,5H2,1-4H3,(H,27,29)
InChIKeyWYIWRKYJLTYBIJ-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.61
Rot. Bonds9

About ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate

ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate (PubChem CID 43876679) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate
PubChem CID43876679
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Nameethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c(Cl)c1
InChIInChI=1S/C25H25ClN2O7S/c1-5-35-25(30)17-8-12-21(20(26)14-17)27-24(29)16-6-9-18(10-7-16)28(2)36(31,32)19-11-13-22(33-3)23(15-19)34-4/h6-15H,5H2,1-4H3,(H,27,29)
InChIKeyWYIWRKYJLTYBIJ-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 2227239
N-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126412313
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
ethyl 4-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-3-methylbenzoate
CID 100747006
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2984505
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126416137
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N,N-diethylbenzamide
CID 126388487
ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 43902551
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2979059
N-(3-chloro-4-methoxyphenyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 2966578

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate (CID 43876679) is ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate?
The InChIKey is WYIWRKYJLTYBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-5-35-25(30)17-8-12-21(20(26)14-17)27-24(29)16-6-9-18(10-7-16)28(2)36(31,32)19-11-13-22(33-3)23(15-19)34-4/h6-15H,5H2,1-4H3,(H,27,29).
What are the key properties of ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate?
ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate has a molecular weight of 533.00 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzoate is sourced from PubChem (CID 43876679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).