methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate

C13H13NO4S2 — CID 100551743

IUPACmethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C13H13NO4S2/c1-14(20(16,17)12-7-4-8-19-12)11-6-3-5-10(9-11)13(15)18-2/h3-9H,1-2H3
InChIKeyBOULJKNZFSILJP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate

methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate (PubChem CID 100551743) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
PubChem CID100551743
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C13H13NO4S2/c1-14(20(16,17)12-7-4-8-19-12)11-6-3-5-10(9-11)13(15)18-2/h3-9H,1-2H3
InChIKeyBOULJKNZFSILJP-UHFFFAOYSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551805
N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylthiophene-2-sulfonamide
CID 67198905
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509417
ethyl 4-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 2989771
methyl 3-[methyl-[(1S)-1-thiophen-2-ylethyl]sulfamoyl]benzoate
CID 31769683
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
methyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 42982225
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
N-[(3-methylphenyl)methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 53283060
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
methyl 4-[prop-2-enyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100548946
4-[methyl(thiophen-2-ylsulfonyl)amino]-N-[(3-propan-2-yloxyphenyl)methyl]benzamide
CID 53282991

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
The IUPAC name of methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate (CID 100551743) is methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate is COC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1.
What is the InChIKey of methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
The InChIKey is BOULJKNZFSILJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-14(20(16,17)12-7-4-8-19-12)11-6-3-5-10(9-11)13(15)18-2/h3-9H,1-2H3.
What are the key properties of methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate has a molecular weight of 311.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate is sourced from PubChem (CID 100551743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).