5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid

C12H11ClN2O5S — CID 104608578

IUPAC5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cl)c(NCc2cc(C(=O)O)co2)c1
InChIInChI=1S/C12H11ClN2O5S/c13-10-2-1-9(21(14,18)19)4-11(10)15-5-8-3-7(6-20-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)(H2,14,18,19)
InChIKeyJKGXVYYLRYTUAD-UHFFFAOYSA-N
MW330.75 g/mol
LogP1.89
Rot. Bonds5

About 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid

5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid (PubChem CID 104608578) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
PubChem CID104608578
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cl)c(NCc2cc(C(=O)O)co2)c1
InChIInChI=1S/C12H11ClN2O5S/c13-10-2-1-9(21(14,18)19)4-11(10)15-5-8-3-7(6-20-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)(H2,14,18,19)
InChIKeyJKGXVYYLRYTUAD-UHFFFAOYSA-N
XLogP1.89
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(6-chloro-1,3-benzodioxol-5-yl)amino]methyl]furan-3-carboxylic acid
CID 104608322
5-[(2,6-dichloroanilino)methyl]furan-3-carboxylic acid
CID 113432526
5-[[(5-chloroquinolin-8-yl)amino]methyl]furan-3-carboxylic acid
CID 104608662
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
5-[[2-(2-amino-2-oxoethyl)anilino]methyl]furan-3-carboxylic acid
CID 104608536
4-chloro-3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115951518
4-chloro-3-[(2,3-difluorophenyl)methylamino]benzenesulfonamide
CID 63668069
4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 107694382
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 66400436
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608404

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid (CID 104608578) is 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid is NS(=O)(=O)c1ccc(Cl)c(NCc2cc(C(=O)O)co2)c1.
What is the InChIKey of 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is JKGXVYYLRYTUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c13-10-2-1-9(21(14,18)19)4-11(10)15-5-8-3-7(6-20-8)12(16)17/h1-4,6,15H,5H2,(H,16,17)(H2,14,18,19).
What are the key properties of 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid?
5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 330.75 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-sulfamoylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).