5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

C13H14FNO5S — CID 61489074

IUPAC5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESCN(C(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H14FNO5S/c1-15(8-2-3-8)12(16)7-21(19,20)9-4-5-11(14)10(6-9)13(17)18/h4-6,8H,2-3,7H2,1H3,(H,17,18)
InChIKeyPNZWFOUCCTZSEA-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.92
Rot. Bonds5

About 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (PubChem CID 61489074) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
PubChem CID61489074
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESCN(C(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1)C1CC1
InChIInChI=1S/C13H14FNO5S/c1-15(8-2-3-8)12(16)7-21(19,20)9-4-5-11(14)10(6-9)13(17)18/h4-6,8H,2-3,7H2,1H3,(H,17,18)
InChIKeyPNZWFOUCCTZSEA-UHFFFAOYSA-N
XLogP0.92
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61408927

Frequently Asked Questions

What is the IUPAC name of 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (CID 61489074) is 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is CN(C(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1)C1CC1.
What is the InChIKey of 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is PNZWFOUCCTZSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c1-15(8-2-3-8)12(16)7-21(19,20)9-4-5-11(14)10(6-9)13(17)18/h4-6,8H,2-3,7H2,1H3,(H,17,18).
What are the key properties of 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 315.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 61489074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).