N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide

C13H14N2O3S — CID 136572759

IUPACN-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide
SMILESN#CCN(C1CC1)S(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S/c14-8-9-15(12-6-7-12)19(17,18)10-13(16)11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
InChIKeyXKOWDGRKXJDRBU-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.19
Rot. Bonds6

About N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide

N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide (PubChem CID 136572759) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide
PubChem CID136572759
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide
SMILESN#CCN(C1CC1)S(=O)(=O)CC(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S/c14-8-9-15(12-6-7-12)19(17,18)10-13(16)11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2
InChIKeyXKOWDGRKXJDRBU-UHFFFAOYSA-N
XLogP1.19
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide (CID 136572759) is N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide is N#CCN(C1CC1)S(=O)(=O)CC(=O)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide?
The InChIKey is XKOWDGRKXJDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c14-8-9-15(12-6-7-12)19(17,18)10-13(16)11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2.
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide?
N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide has a molecular weight of 278.33 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-2-oxo-2-phenylethanesulfonamide is sourced from PubChem (CID 136572759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).