ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate

C27H29ClN2O7S — CID 100797024

IUPACethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C27H29ClN2O7S/c1-5-37-27(32)15-19-7-9-20(10-8-19)29-26(31)17-30(21-11-13-23(35-3)22(28)16-21)38(33,34)25-14-18(2)6-12-24(25)36-4/h6-14,16H,5,15,17H2,1-4H3,(H,29,31)
InChIKeyXLQFOIFRCDBIJA-UHFFFAOYSA-N
MW561.06 g/mol
LogP4.61
Rot. Bonds11

About ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate (PubChem CID 100797024) has the molecular formula C27H29ClN2O7S and a molecular weight of 561.06 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate
PubChem CID100797024
Molecular FormulaC27H29ClN2O7S
Molecular Weight561.06 g/mol
Exact Mass560.14
IUPAC Nameethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C27H29ClN2O7S/c1-5-37-27(32)15-19-7-9-20(10-8-19)29-26(31)17-30(21-11-13-23(35-3)22(28)16-21)38(33,34)25-14-18(2)6-12-24(25)36-4/h6-14,16H,5,15,17H2,1-4H3,(H,29,31)
InChIKeyXLQFOIFRCDBIJA-UHFFFAOYSA-N
XLogP4.61
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate with MolForge

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Related Compounds

2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 126391900
N-(4-acetamidophenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetamide
CID 126393004
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 2992480
N-(4-ethylphenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetamide
CID 126394532
4-[[2-(4-chloro-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2301795
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,5-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 126393780
4-[[2-(N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 126394467
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
N-(4-bromophenyl)-2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126394469
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 1278378
2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 100799089
2-(N-(2-methoxy-5-methylphenyl)sulfonyl-3,5-dimethylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 126393608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate (CID 100797024) is ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate?
The InChIKey is XLQFOIFRCDBIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O7S/c1-5-37-27(32)15-19-7-9-20(10-8-19)29-26(31)17-30(21-11-13-23(35-3)22(28)16-21)38(33,34)25-14-18(2)6-12-24(25)36-4/h6-14,16H,5,15,17H2,1-4H3,(H,29,31).
What are the key properties of ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate has a molecular weight of 561.06 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(3-chloro-4-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100797024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).