2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

C12H13F2NO4S — CID 61227010

IUPAC2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2F)C1
InChIInChI=1S/C12H13F2NO4S/c1-7-4-5-15(6-7)20(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyUHUAPJUDRHADBC-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.69
Rot. Bonds3

About 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 61227010) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID61227010
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2F)C1
InChIInChI=1S/C12H13F2NO4S/c1-7-4-5-15(6-7)20(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17)
InChIKeyUHUAPJUDRHADBC-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215129
2,6-difluoro-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215059
2,6-difluoro-3-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 43503059
2,6-dichloro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61227210
2,6-difluoro-3-(3-methylpiperidin-1-yl)sulfonylaniline
CID 107342987
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 61225216
3-fluoro-4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 79187207
(3S)-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-ol
CID 79031400
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215276
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 61227010) is 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2F)C1.
What is the InChIKey of 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is UHUAPJUDRHADBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c1-7-4-5-15(6-7)20(18,19)9-3-2-8(13)10(11(9)14)12(16)17/h2-3,7H,4-6H2,1H3,(H,16,17).
What are the key properties of 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 305.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 61227010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).