methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate

C13H12ClNO4S2 — CID 5185776

IUPACmethyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C13H12ClNO4S2/c1-15(21(17,18)12-8-7-11(14)20-12)10-5-3-9(4-6-10)13(16)19-2/h3-8H,1-2H3
InChIKeyLGBBVKZAFBNOLG-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate

methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate (PubChem CID 5185776) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate
PubChem CID5185776
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Namemethyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C13H12ClNO4S2/c1-15(21(17,18)12-8-7-11(14)20-12)10-5-3-9(4-6-10)13(16)19-2/h3-8H,1-2H3
InChIKeyLGBBVKZAFBNOLG-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
ethyl 4-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 2989771
4-[(5-ethylthiophen-2-yl)sulfonyl-methylamino]benzoic acid
CID 104698282
methyl 4-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 9304431
methyl 4-[[[2-[4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyacetyl]amino]methyl]benzoate
CID 25042935
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[methyl(nitroso)amino]benzoate
CID 72697074
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2680115
methyl 2-chloro-5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 38238252
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 38253630
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-[4-(dimethylamino)phenyl]acetamide
CID 78776431
5-chloro-N-(2-methoxyethyl)-N-methylthiophene-2-sulfonamide
CID 74225766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate?
The IUPAC name of methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate (CID 5185776) is methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate?
The canonical SMILES for methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate is COC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate?
The InChIKey is LGBBVKZAFBNOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-15(21(17,18)12-8-7-11(14)20-12)10-5-3-9(4-6-10)13(16)19-2/h3-8H,1-2H3.
What are the key properties of methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate?
methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate has a molecular weight of 345.83 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]benzoate is sourced from PubChem (CID 5185776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).