methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate

C13H10N2O4S2 — CID 106273151

IUPACmethyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)s2)c1
InChIInChI=1S/C13H10N2O4S2/c1-19-13(16)9-3-2-4-10(7-9)15-21(17,18)12-6-5-11(8-14)20-12/h2-7,15H,1H3
InChIKeyHBTPZXIEICFSAN-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.21
Rot. Bonds4

About methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate

methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 106273151) has the molecular formula C13H10N2O4S2 and a molecular weight of 322.37 g/mol. Its IUPAC name is methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate
PubChem CID106273151
Molecular FormulaC13H10N2O4S2
Molecular Weight322.37 g/mol
Exact Mass322.01
IUPAC Namemethyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)s2)c1
InChIInChI=1S/C13H10N2O4S2/c1-19-13(16)9-3-2-4-10(7-9)15-21(17,18)12-6-5-11(8-14)20-12/h2-7,15H,1H3
InChIKeyHBTPZXIEICFSAN-UHFFFAOYSA-N
XLogP2.21
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoic acid
CID 106265350
5-cyano-N-[3-(hydroxymethyl)phenyl]thiophene-2-sulfonamide
CID 106272386
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]benzoate
CID 43405556
N-(4-amino-3-methylphenyl)-5-cyanothiophene-2-sulfonamide
CID 106265196
5-cyano-N-(4-hydroxyphenyl)thiophene-2-sulfonamide
CID 106269600
5-cyano-N-(3-iodo-4-methylphenyl)thiophene-2-sulfonamide
CID 114189417
N-(3-chloro-4-hydroxyphenyl)-5-cyanothiophene-2-sulfonamide
CID 106272309
3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 31580807
5-cyano-N-quinolin-6-ylthiophene-2-sulfonamide
CID 106268086
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate (CID 106273151) is methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)s2)c1.
What is the InChIKey of methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is HBTPZXIEICFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S2/c1-19-13(16)9-3-2-4-10(7-9)15-21(17,18)12-6-5-11(8-14)20-12/h2-7,15H,1H3.
What are the key properties of methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate?
methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 322.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyanothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 106273151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).