3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid

C10H9FN2O6S — CID 43140901

IUPAC3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
SMILESNC(=O)NC(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H9FN2O6S/c11-6-2-1-5(9(15)16)3-7(6)20(18,19)4-8(14)13-10(12)17/h1-3H,4H2,(H,15,16)(H3,12,13,14,17)
InChIKeyJRZBWGWJDZDQHD-UHFFFAOYSA-N
MW304.25 g/mol
LogP-0.51
Rot. Bonds4

About 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid

3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid (PubChem CID 43140901) has the molecular formula C10H9FN2O6S and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
PubChem CID43140901
Molecular FormulaC10H9FN2O6S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
SMILESNC(=O)NC(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H9FN2O6S/c11-6-2-1-5(9(15)16)3-7(6)20(18,19)4-8(14)13-10(12)17/h1-3H,4H2,(H,15,16)(H3,12,13,14,17)
InChIKeyJRZBWGWJDZDQHD-UHFFFAOYSA-N
XLogP-0.51
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
The IUPAC name of 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid (CID 43140901) is 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid is NC(=O)NC(=O)CS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
The InChIKey is JRZBWGWJDZDQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O6S/c11-6-2-1-5(9(15)16)3-7(6)20(18,19)4-8(14)13-10(12)17/h1-3H,4H2,(H,15,16)(H3,12,13,14,17).
What are the key properties of 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid?
3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid has a molecular weight of 304.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid is sourced from PubChem (CID 43140901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).