methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate

C13H12ClNO4S2 — CID 38890684

IUPACmethyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H12ClNO4S2/c1-8-3-4-9(14)7-11(8)21(17,18)15-10-5-6-20-12(10)13(16)19-2/h3-7,15H,1-2H3
InChIKeyGPKIKHMKVPMIAZ-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.30
Rot. Bonds4

About methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate

methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 38890684) has the molecular formula C13H12ClNO4S2 and a molecular weight of 345.83 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate
PubChem CID38890684
Molecular FormulaC13H12ClNO4S2
Molecular Weight345.83 g/mol
Exact Mass344.99
IUPAC Namemethyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C13H12ClNO4S2/c1-8-3-4-9(14)7-11(8)21(17,18)15-10-5-6-20-12(10)13(16)19-2/h3-7,15H,1-2H3
InChIKeyGPKIKHMKVPMIAZ-UHFFFAOYSA-N
XLogP3.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2,5-dichlorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 1358389
methyl 3-[(2,5-difluorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 6469470
methyl 3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]thiophene-2-carboxylate
CID 17442532
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443083
methyl 3-[(5-amino-2-fluorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 43255563
methyl 3-[(3,5-dimethylphenyl)sulfonylamino]thiophene-2-carboxylate
CID 60675264
methyl 3-[(2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate
CID 24621397
methyl 3-[(4-tert-butyl-2-fluorophenyl)sulfonylamino]thiophene-2-carboxylate
CID 59180382
3-[(5-bromo-2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443081
methyl 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]thiophene-2-carboxylate
CID 60779698
3-[(4-chloro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235706
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4-chlorobenzoate
CID 2493561

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate (CID 38890684) is methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NS(=O)(=O)c1cc(Cl)ccc1C.
What is the InChIKey of methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is GPKIKHMKVPMIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2/c1-8-3-4-9(14)7-11(8)21(17,18)15-10-5-6-20-12(10)13(16)19-2/h3-7,15H,1-2H3.
What are the key properties of methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate?
methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 345.83 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 38890684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).