4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid

C13H12ClNO5S — CID 54413007

IUPAC4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(NCc2ccco2)c1Cl
InChIInChI=1S/C13H12ClNO5S/c1-21(18,19)11-6-8(13(16)17)5-10(12(11)14)15-7-9-3-2-4-20-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyVVLOPIPXSQKOCB-UHFFFAOYSA-N
MW329.76 g/mol
LogP2.65
Rot. Bonds5

About 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid

4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid (PubChem CID 54413007) has the molecular formula C13H12ClNO5S and a molecular weight of 329.76 g/mol. Its IUPAC name is 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
PubChem CID54413007
Molecular FormulaC13H12ClNO5S
Molecular Weight329.76 g/mol
Exact Mass329.01
IUPAC Name4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)cc(NCc2ccco2)c1Cl
InChIInChI=1S/C13H12ClNO5S/c1-21(18,19)11-6-8(13(16)17)5-10(12(11)14)15-7-9-3-2-4-20-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyVVLOPIPXSQKOCB-UHFFFAOYSA-N
XLogP2.65
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(furan-2-ylmethylamino)-4-methylsulfonylphenyl]ethanone
CID 133462511
4-chloro-3-(furan-2-ylmethylamino)benzamide
CID 43679459
CID 68522905
CID 68522905
1-N-(furan-2-ylmethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382625
3-(furan-2-ylmethylsulfamoyl)-4-(propan-2-ylamino)benzoic acid
CID 99979635
3-(furan-2-ylmethylamino)-4-methoxybenzamide
CID 43735328
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694
4-chloro-N-ethyl-2-(furan-2-ylmethylamino)-N-sulfamoylbenzamide
CID 123907571
methyl 5-(benzylamino)-4-chloro-2-(furan-2-ylmethylamino)benzoate
CID 71063330
3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
CID 55181413
4-(furan-2-ylmethylamino)-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979922

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid (CID 54413007) is 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)cc(NCc2ccco2)c1Cl.
What is the InChIKey of 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is VVLOPIPXSQKOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO5S/c1-21(18,19)11-6-8(13(16)17)5-10(12(11)14)15-7-9-3-2-4-20-9/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid?
4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 329.76 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(furan-2-ylmethylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 54413007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).