3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid

C12H15F2NO4S — CID 114525754

IUPAC3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
SMILESCN(C)CCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C12H15F2NO4S/c1-15(2)6-3-7-20(18,19)9-5-4-8(13)10(11(9)14)12(16)17/h4-5H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyMWZMQNIYYAPBMV-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.39
Rot. Bonds6

About 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid

3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid (PubChem CID 114525754) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
PubChem CID114525754
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid
SMILESCN(C)CCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C12H15F2NO4S/c1-15(2)6-3-7-20(18,19)9-5-4-8(13)10(11(9)14)12(16)17/h4-5H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyMWZMQNIYYAPBMV-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-3-(3-hydroxybutylsulfonyl)benzoic acid
CID 113399020
3-(2,2-difluoroethylsulfonyl)-2,6-difluorobenzoic acid
CID 54939186
3-(2-chloroprop-2-enylsulfonyl)-2,6-difluorobenzoic acid
CID 43323727
2,6-difluoro-3-(2-methoxypropylsulfonyl)benzoic acid
CID 113382849
3-chlorosulfonyl-2,6-difluorobenzoic acid
CID 3304796
3-(2,3-dihydroxypropylsulfonyl)-2,6-difluorobenzoic acid
CID 82851072
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
CID 43323721
2,6-difluoro-3-[3-(methylamino)propylsulfamoyl]benzoic acid
CID 61404116
2,6-difluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019781
3-[bis(butylsulfonyl)amino]-2,6-difluorobenzoic acid
CID 123294885
3-(dimethylamino)-2,6-difluorobenzoic acid
CID 130586913
2,6-difluoro-3-(hexan-2-ylsulfamoyl)benzoic acid
CID 62199651

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid?
The IUPAC name of 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid (CID 114525754) is 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid is CN(C)CCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid?
The InChIKey is MWZMQNIYYAPBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-15(2)6-3-7-20(18,19)9-5-4-8(13)10(11(9)14)12(16)17/h4-5H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid?
3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylsulfonyl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 114525754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).