ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate

C19H21ClN2O6S — CID 994330

IUPACethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-19(24)14-7-5-6-8-15(14)21-18(23)12-22(29(3,25)26)16-11-13(20)9-10-17(16)27-2/h5-11H,4,12H2,1-3H3,(H,21,23)
InChIKeyWNXHLWUTQRCDSP-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.93
Rot. Bonds8

About ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate

ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 994330) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID994330
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Nameethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C19H21ClN2O6S/c1-4-28-19(24)14-7-5-6-8-15(14)21-18(23)12-22(29(3,25)26)16-11-13(20)9-10-17(16)27-2/h5-11H,4,12H2,1-3H3,(H,21,23)
InChIKeyWNXHLWUTQRCDSP-UHFFFAOYSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126030283
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
ethyl 2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1120560
ethyl 2-[[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9136539
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 998403
ethyl 5-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 43902060
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 904036
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
N-(5-chloro-2-methoxyphenyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342871
ethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzoate
CID 972202
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 1343105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 994330) is ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is WNXHLWUTQRCDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-4-28-19(24)14-7-5-6-8-15(14)21-18(23)12-22(29(3,25)26)16-11-13(20)9-10-17(16)27-2/h5-11H,4,12H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 440.91 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 994330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).