3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid

C13H17ClFNO6S2 — CID 91565032

IUPAC3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
SMILESCCCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1Cl)S(=O)(=O)CCC
InChIInChI=1S/C13H17ClFNO6S2/c1-3-7-23(19,20)16(24(21,22)8-4-2)10-6-5-9(15)11(12(10)14)13(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyQIDKYJMZNYIXGZ-UHFFFAOYSA-N
MW401.87 g/mol
LogP2.46
Rot. Bonds8

About 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid

3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid (PubChem CID 91565032) has the molecular formula C13H17ClFNO6S2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid.

Molecular Properties

Compound Name3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
PubChem CID91565032
Molecular FormulaC13H17ClFNO6S2
Molecular Weight401.87 g/mol
Exact Mass401.02
IUPAC Name3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
SMILESCCCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1Cl)S(=O)(=O)CCC
InChIInChI=1S/C13H17ClFNO6S2/c1-3-7-23(19,20)16(24(21,22)8-4-2)10-6-5-9(15)11(12(10)14)13(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyQIDKYJMZNYIXGZ-UHFFFAOYSA-N
XLogP2.46
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 162221178
3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 158274953
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
CID 160924855
2-(4-chloro-N-propylsulfonylanilino)acetic acid
CID 28765789
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
CID 66841199
3-amino-2-chloro-6-fluorobenzoic acid
CID 66841192
2-carboxy-3-chloro-1-fluoro-4-[3-fluoropropyl(sulfinato)amino]benzene
CID 175202534
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
2-(4-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890339
2,3-bis(dimethylamino)-6-fluorobenzoic acid
CID 154184527

Frequently Asked Questions

What is the IUPAC name of 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid?
The IUPAC name of 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid (CID 91565032) is 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid.
What is the SMILES notation for 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid?
The canonical SMILES for 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid is CCCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1Cl)S(=O)(=O)CCC.
What is the InChIKey of 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid?
The InChIKey is QIDKYJMZNYIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO6S2/c1-3-7-23(19,20)16(24(21,22)8-4-2)10-6-5-9(15)11(12(10)14)13(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid?
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid has a molecular weight of 401.87 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid is sourced from PubChem (CID 91565032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).