5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid

C11H11FN2O6S — CID 43323567

IUPAC5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
SMILESCC(C(=O)NC(N)=O)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11FN2O6S/c1-5(9(15)14-11(13)18)21(19,20)6-2-3-8(12)7(4-6)10(16)17/h2-5H,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyDJBWPBOZCDOCRA-UHFFFAOYSA-N
MW318.28 g/mol
LogP-0.12
Rot. Bonds4

About 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid

5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid (PubChem CID 43323567) has the molecular formula C11H11FN2O6S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
PubChem CID43323567
Molecular FormulaC11H11FN2O6S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
SMILESCC(C(=O)NC(N)=O)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11FN2O6S/c1-5(9(15)14-11(13)18)21(19,20)6-2-3-8(12)7(4-6)10(16)17/h2-5H,1H3,(H,16,17)(H3,13,14,15,18)
InChIKeyDJBWPBOZCDOCRA-UHFFFAOYSA-N
XLogP-0.12
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid (CID 43323567) is 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid is CC(C(=O)NC(N)=O)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is DJBWPBOZCDOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6S/c1-5(9(15)14-11(13)18)21(19,20)6-2-3-8(12)7(4-6)10(16)17/h2-5H,1H3,(H,16,17)(H3,13,14,15,18).
What are the key properties of 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid?
5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 318.28 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43323567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).