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

C17H17N3O6S — CID 16519856

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC(N)=O
InChIInChI=1S/C17H17N3O6S/c1-11(15(21)19-17(18)23)26-16(22)12-6-5-7-13(10-12)20-27(24,25)14-8-3-2-4-9-14/h2-11,20H,1H3,(H3,18,19,21,23)
InChIKeyHKHDMIZKXYVMAF-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.23
Rot. Bonds6

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

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate (PubChem CID 16519856) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
PubChem CID16519856
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC(N)=O
InChIInChI=1S/C17H17N3O6S/c1-11(15(21)19-17(18)23)26-16(22)12-6-5-7-13(10-12)20-27(24,25)14-8-3-2-4-9-14/h2-11,20H,1H3,(H3,18,19,21,23)
InChIKeyHKHDMIZKXYVMAF-UHFFFAOYSA-N
XLogP1.23
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16543131
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 16530614
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 7744890
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 24587838
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)sulfamoyl]benzoate
CID 43001109
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
[(2S)-1-amino-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7985225
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 3563761
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518726

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate (CID 16519856) is [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate is CC(OC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate?
The InChIKey is HKHDMIZKXYVMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-11(15(21)19-17(18)23)26-16(22)12-6-5-7-13(10-12)20-27(24,25)14-8-3-2-4-9-14/h2-11,20H,1H3,(H3,18,19,21,23).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)benzoate has a molecular weight of 391.41 g/mol, XLogP of 1.23, 6 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-(benzenesulfonamido)benzoate is sourced from PubChem (CID 16519856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).