3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid

C13H11ClN2O4S — CID 83165567

IUPAC3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)Nc2cnccc2Cl)c1
InChIInChI=1S/C13H11ClN2O4S/c14-11-4-5-15-7-12(11)16-21(19,20)8-9-2-1-3-10(6-9)13(17)18/h1-7,16H,8H2,(H,17,18)
InChIKeyOYTDQIAMSURXFI-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.38
Rot. Bonds5

About 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid

3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid (PubChem CID 83165567) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid
PubChem CID83165567
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)Nc2cnccc2Cl)c1
InChIInChI=1S/C13H11ClN2O4S/c14-11-4-5-15-7-12(11)16-21(19,20)8-9-2-1-3-10(6-9)13(17)18/h1-7,16H,8H2,(H,17,18)
InChIKeyOYTDQIAMSURXFI-UHFFFAOYSA-N
XLogP2.38
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-3-pyridinyl)sulfamoylmethyl]benzoic acid
CID 79042788
3-[(6-fluoro-2-pyridinyl)sulfamoylmethyl]benzoic acid
CID 116812710
3-[(4-fluorophenyl)sulfamoylmethyl]benzoic acid
CID 43362487
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoylmethyl]benzoic acid
CID 107641494
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(pyridazin-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106894941
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
4-[(4-chloro-3-pyridinyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 83165045
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid (CID 83165567) is 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid is O=C(O)c1cccc(CS(=O)(=O)Nc2cnccc2Cl)c1.
What is the InChIKey of 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid?
The InChIKey is OYTDQIAMSURXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-4-5-15-7-12(11)16-21(19,20)8-9-2-1-3-10(6-9)13(17)18/h1-7,16H,8H2,(H,17,18).
What are the key properties of 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid?
3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid has a molecular weight of 326.76 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-pyridinyl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 83165567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).