4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid

C14H14ClNO5S — CID 162250451

IUPAC4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)c(CCc2ccco2)cc1Cl
InChIInChI=1S/C14H14ClNO5S/c1-16-22(19,20)13-8-11(14(17)18)9(7-12(13)15)4-5-10-3-2-6-21-10/h2-3,6-8,16H,4-5H2,1H3,(H,17,18)
InChIKeyZXXLOQDXXJWSGF-UHFFFAOYSA-N
MW343.79 g/mol
LogP2.32
Rot. Bonds6

About 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid

4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid (PubChem CID 162250451) has the molecular formula C14H14ClNO5S and a molecular weight of 343.79 g/mol. Its IUPAC name is 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
PubChem CID162250451
Molecular FormulaC14H14ClNO5S
Molecular Weight343.79 g/mol
Exact Mass343.03
IUPAC Name4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
SMILESCNS(=O)(=O)c1cc(C(=O)O)c(CCc2ccco2)cc1Cl
InChIInChI=1S/C14H14ClNO5S/c1-16-22(19,20)13-8-11(14(17)18)9(7-12(13)15)4-5-10-3-2-6-21-10/h2-3,6-8,16H,4-5H2,1H3,(H,17,18)
InChIKeyZXXLOQDXXJWSGF-UHFFFAOYSA-N
XLogP2.32
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid
CID 167593834
4-chloro-N,N-diethyl-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzamide
CID 58033695
fluoromethyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
CID 158900963
benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
CID 58344447
4-chloro-N-(furan-2-ylmethyl)-3-(methylsulfamoyl)benzamide
CID 4882410
4-chloro-2-(furan-2-ylmethylamino)-5-[[6-methyl-4-(methylamino)-5-oxoheptanoyl]sulfamoyl]benzoic acid
CID 148635458
CID 68522905
CID 68522905
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
4-chloro-2-(furan-2-ylmethylamino)-5-[(4-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 155452009
2,4-dichloro-5-(dimethylsulfamoyl)-N-[(2S)-4-(furan-2-yl)butan-2-yl]benzamide
CID 7354302
4-[2-(furan-2-yl)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804693
2,4-dichloro-N-methyl-5-propanoylbenzenesulfonamide
CID 70931275

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid (CID 162250451) is 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid is CNS(=O)(=O)c1cc(C(=O)O)c(CCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid?
The InChIKey is ZXXLOQDXXJWSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO5S/c1-16-22(19,20)13-8-11(14(17)18)9(7-12(13)15)4-5-10-3-2-6-21-10/h2-3,6-8,16H,4-5H2,1H3,(H,17,18).
What are the key properties of 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid?
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid has a molecular weight of 343.79 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid is sourced from PubChem (CID 162250451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).