[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C15H18N2O6S — CID 18122177

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C15H18N2O6S/c1-9(13(18)17-15(20)16-10-7-8-10)23-14(19)11-5-3-4-6-12(11)24(2,21)22/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17,18,20)
InChIKeyNTWSDNUAMARYEW-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.62
Rot. Bonds5

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 18122177) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID18122177
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C15H18N2O6S/c1-9(13(18)17-15(20)16-10-7-8-10)23-14(19)11-5-3-4-6-12(11)24(2,21)22/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17,18,20)
InChIKeyNTWSDNUAMARYEW-UHFFFAOYSA-N
XLogP0.62
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857036
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927258
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18155278
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840512
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 18122177) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is CC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is NTWSDNUAMARYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-9(13(18)17-15(20)16-10-7-8-10)23-14(19)11-5-3-4-6-12(11)24(2,21)22/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17,18,20).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 354.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18122177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).