[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate

C13H16ClNO4S — CID 153354336

IUPAC[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(CC1CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-20(17,18)19-12(8-9-2-3-9)13(16)15-11-6-4-10(14)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,15,16)
InChIKeyRRFIGPGFSRGICC-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.42
Rot. Bonds6

About [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate

[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate (PubChem CID 153354336) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate
PubChem CID153354336
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(CC1CC1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO4S/c1-20(17,18)19-12(8-9-2-3-9)13(16)15-11-6-4-10(14)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,15,16)
InChIKeyRRFIGPGFSRGICC-UHFFFAOYSA-N
XLogP2.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(4-ethylcyclohexyl)propanamide
CID 137389651
[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
CID 102620658
(2R)-N-[2-(4-chloroanilino)-2-oxoethyl]-2-cyano-3-cyclopropylpropanamide
CID 99783871
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 27931571
(2R)-N-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)oxy-4-methylpentanamide
CID 11121385
N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119752578
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
(2S)-N-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-hydroxypropanamide
CID 167949883
2-(4-chlorophenoxy)-N-(4-fluorophenyl)butanamide
CID 53285318
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S)-N-(4-chlorophenyl)-2-cyclopentylsulfanylpropanamide
CID 7398220

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate?
The IUPAC name of [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate (CID 153354336) is [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate?
The canonical SMILES for [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate is CS(=O)(=O)OC(CC1CC1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate?
The InChIKey is RRFIGPGFSRGICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-20(17,18)19-12(8-9-2-3-9)13(16)15-11-6-4-10(14)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,15,16).
What are the key properties of [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate?
[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate has a molecular weight of 317.79 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate is sourced from PubChem (CID 153354336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).