3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid

C12H11NO7S2 — CID 154743275

IUPAC3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NS(=O)(=O)c2ccoc2)cc(C(=O)O)c1
InChIInChI=1S/C12H11NO7S2/c1-21(16,17)11-5-8(12(14)15)4-9(6-11)13-22(18,19)10-2-3-20-7-10/h2-7,13H,1H3,(H,14,15)
InChIKeyBNYPKVDZLBMCDY-UHFFFAOYSA-N
MW345.35 g/mol
LogP1.18
Rot. Bonds5

About 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid

3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid (PubChem CID 154743275) has the molecular formula C12H11NO7S2 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid
PubChem CID154743275
Molecular FormulaC12H11NO7S2
Molecular Weight345.35 g/mol
Exact Mass345.00
IUPAC Name3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(NS(=O)(=O)c2ccoc2)cc(C(=O)O)c1
InChIInChI=1S/C12H11NO7S2/c1-21(16,17)11-5-8(12(14)15)4-9(6-11)13-22(18,19)10-2-3-20-7-10/h2-7,13H,1H3,(H,14,15)
InChIKeyBNYPKVDZLBMCDY-UHFFFAOYSA-N
XLogP1.18
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
3-(furan-3-ylsulfonylamino)dibenzo-p-dioxin-1-carboxylic acid
CID 167982983
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 21022811
3-(2-methoxypropanoylamino)-5-methylsulfonylbenzoic acid
CID 119257754
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]furan-3-sulfonamide
CID 136541828
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
3-methylsulfonyl-5-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]benzoic acid
CID 119257689

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid (CID 154743275) is 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(NS(=O)(=O)c2ccoc2)cc(C(=O)O)c1.
What is the InChIKey of 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid?
The InChIKey is BNYPKVDZLBMCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO7S2/c1-21(16,17)11-5-8(12(14)15)4-9(6-11)13-22(18,19)10-2-3-20-7-10/h2-7,13H,1H3,(H,14,15).
What are the key properties of 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid?
3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid has a molecular weight of 345.35 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 154743275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).