[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

C12H15N3O6S — CID 16543131

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)NC(N)=O
InChIInChI=1S/C12H15N3O6S/c1-7(10(16)14-12(13)18)21-11(17)8-4-3-5-9(6-8)15-22(2,19)20/h3-7,15H,1-2H3,(H3,13,14,16,18)
InChIKeyFWZGPCITLGAQGU-UHFFFAOYSA-N
MW329.33 g/mol
LogP-0.20
Rot. Bonds5

About [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 16543131) has the molecular formula C12H15N3O6S and a molecular weight of 329.33 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
PubChem CID16543131
Molecular FormulaC12H15N3O6S
Molecular Weight329.33 g/mol
Exact Mass329.07
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)NC(N)=O
InChIInChI=1S/C12H15N3O6S/c1-7(10(16)14-12(13)18)21-11(17)8-4-3-5-9(6-8)15-22(2,19)20/h3-7,15H,1-2H3,(H3,13,14,16,18)
InChIKeyFWZGPCITLGAQGU-UHFFFAOYSA-N
XLogP-0.20
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
CID 16519856
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567085
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 16530614
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 55418395
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 4876899
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (CID 16543131) is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The InChIKey is FWZGPCITLGAQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6S/c1-7(10(16)14-12(13)18)21-11(17)8-4-3-5-9(6-8)15-22(2,19)20/h3-7,15H,1-2H3,(H3,13,14,16,18).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 329.33 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16543131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).