3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid

C11H11F2NO4S — CID 66840853

IUPAC3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid
SMILESCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1F)C1CC1
InChIInChI=1S/C11H11F2NO4S/c1-19(17,18)14(6-2-3-6)8-5-4-7(12)9(10(8)13)11(15)16/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyUWSWHTYBOTUHJB-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.59
Rot. Bonds4

About 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid

3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid (PubChem CID 66840853) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid
PubChem CID66840853
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid
SMILESCS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1F)C1CC1
InChIInChI=1S/C11H11F2NO4S/c1-19(17,18)14(6-2-3-6)8-5-4-7(12)9(10(8)13)11(15)16/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyUWSWHTYBOTUHJB-UHFFFAOYSA-N
XLogP1.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid?
The IUPAC name of 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid (CID 66840853) is 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid is CS(=O)(=O)N(c1ccc(F)c(C(=O)O)c1F)C1CC1.
What is the InChIKey of 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid?
The InChIKey is UWSWHTYBOTUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c1-19(17,18)14(6-2-3-6)8-5-4-7(12)9(10(8)13)11(15)16/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid?
3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(methylsulfonyl)amino]-2,6-difluorobenzoic acid is sourced from PubChem (CID 66840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).