3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid

C15H21F2NO6S2 — CID 123294885

IUPAC3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
SMILESCCCCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1F)S(=O)(=O)CCCC
InChIInChI=1S/C15H21F2NO6S2/c1-3-5-9-25(21,22)18(26(23,24)10-6-4-2)12-8-7-11(16)13(14(12)17)15(19)20/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyCSOARELQRYOCOT-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.73
Rot. Bonds10

About 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid

3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid (PubChem CID 123294885) has the molecular formula C15H21F2NO6S2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
PubChem CID123294885
Molecular FormulaC15H21F2NO6S2
Molecular Weight413.46 g/mol
Exact Mass413.08
IUPAC Name3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
SMILESCCCCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1F)S(=O)(=O)CCCC
InChIInChI=1S/C15H21F2NO6S2/c1-3-5-9-25(21,22)18(26(23,24)10-6-4-2)12-8-7-11(16)13(14(12)17)15(19)20/h7-8H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyCSOARELQRYOCOT-UHFFFAOYSA-N
XLogP2.73
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2,6-difluorobenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 162221178
3-[bis(propylsulfonyl)amino]-2-chloro-6-fluorobenzoic acid
CID 91565032
sodium;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;methane;methyl 3-[bis(propylsulfonyl)amino]-2,6-difluorobenzoate;hydroxide
CID 160924855
3-amino-2-fluoro-6-methylbenzoic acid;3-[bis(propylsulfonyl)amino]-2-fluoro-6-methylbenzoic acid
CID 158274953
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
2-carboxy-1,3-difluoro-4-[propyl(sulfinato)amino]benzene
CID 68726268
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
CID 62199651
3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 66840853
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
CID 114525754
6-fluoro-2-methyl-3-[3-propylsulfonylpropyl(sulfino)amino]benzoic acid
CID 66841199
3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoic acid
CID 67052501

Frequently Asked Questions

What is the IUPAC name of 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid?
The IUPAC name of 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid (CID 123294885) is 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid is CCCCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1F)S(=O)(=O)CCCC.
What is the InChIKey of 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid?
The InChIKey is CSOARELQRYOCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO6S2/c1-3-5-9-25(21,22)18(26(23,24)10-6-4-2)12-8-7-11(16)13(14(12)17)15(19)20/h7-8H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid?
3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid is sourced from PubChem (CID 123294885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).