4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid

C12H11ClN2O5S — CID 6603849

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid
SMILESNS(=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-19-7)8(12(16)17)4-11(9)20-21(14)18/h1-5,15H,6,14H2,(H,16,17)
InChIKeyPJALBCRHHXTHAF-UHFFFAOYSA-N
MW330.75 g/mol
LogP2.16
Rot. Bonds6

About 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid

4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid (PubChem CID 6603849) has the molecular formula C12H11ClN2O5S and a molecular weight of 330.75 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid
PubChem CID6603849
Molecular FormulaC12H11ClN2O5S
Molecular Weight330.75 g/mol
Exact Mass330.01
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid
SMILESNS(=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-19-7)8(12(16)17)4-11(9)20-21(14)18/h1-5,15H,6,14H2,(H,16,17)
InChIKeyPJALBCRHHXTHAF-UHFFFAOYSA-N
XLogP2.16
TPSA114.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Furosemide
CID 3440
4-Chloro-2-[(2-furanylmethyl)amino]-5-[(methylamino)sulfonyl]benzoic acid
CID 46853798
4-Chloro-2-(furan-2-ylmethylamino)benzoic acid
CID 556937
Furosemide hydrochloride
CID 54583777
4-Chloro-5-(ethylsulfamoyl)-2-(furan-2-ylmethylamino)benzoic acid
CID 54596360
4-Chloro-2-(furan-2-ylmethylamino)-5-(methylcarbamoyl)benzoic acid
CID 155439069
5-Carbamoyl-4-chloro-2-(furan-2-ylmethylamino)benzoic acid
CID 155439079
4-Chloro-5-(dimethylsulfamoyl)-2-(furan-2-ylmethylamino)benzoic acid
CID 155451975
Diumide-K
CID 23677938
(4-Chlorophenyl)methyl 2-(furan-2-ylmethylamino)benzoate
CID 2390416
4-Chloro-2-((((~2~H_3_)furan-2-yl)(~2~H_2_)methyl)amino)-5-sulfamoylbenzoic acid
CID 45039317
[5-Carboxy-2-chloro-4-(furan-2-ylmethylamino)phenyl]sulfonylazanium
CID 172653939

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid (CID 6603849) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid is NS(=O)Oc1cc(C(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid?
The InChIKey is PJALBCRHHXTHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-19-7)8(12(16)17)4-11(9)20-21(14)18/h1-5,15H,6,14H2,(H,16,17).
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid has a molecular weight of 330.75 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfinamoyloxybenzoic acid is sourced from PubChem (CID 6603849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).