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

C13H16N2O2S — CID 94694271

IUPACN-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide
SMILESN#CCN(C1CC1)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H16N2O2S/c14-9-10-15(13-6-7-13)18(16,17)11-8-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2
InChIKeyCRQZJHVHAVQFKJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.55
Rot. Bonds6

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

N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide (PubChem CID 94694271) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide
PubChem CID94694271
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide
SMILESN#CCN(C1CC1)S(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H16N2O2S/c14-9-10-15(13-6-7-13)18(16,17)11-8-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2
InChIKeyCRQZJHVHAVQFKJ-UHFFFAOYSA-N
XLogP1.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylmethanesulfonyl-piperidine
CID 273955
1-(Benzylsulfonyl)azepane
CID 669274
1-(Benzylsulfonyl)-4-(butan-2-yl)piperazine
CID 3145554
N-cyclohexyl-N-methyl-1-phenylmethanesulfonamide
CID 669286
1-Benzylsulfonylpyrrolidine
CID 798772
1-(Benzylsulfonyl)aziridine
CID 3558610
N,N-diethyl-1-phenylmethanesulfonamide
CID 279679
[Benzylsulfonyl]diprop-2-enylamine
CID 669264
N-butyl-N-ethyl-1-phenylmethanesulfonamide
CID 2164675
1-(Benzylsulfonyl)-2-methylpiperidine
CID 4027318
N,N-diethyl-2-phenylethene-1-sulfonamide
CID 5369397
4-[Dimethyl(2-phenylethyl)azaniumyl]butane-1-sulfonate
CID 10541152

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide (CID 94694271) is N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide is N#CCN(C1CC1)S(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide?
The InChIKey is CRQZJHVHAVQFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-9-10-15(13-6-7-13)18(16,17)11-8-12-4-2-1-3-5-12/h1-5,13H,6-8,10-11H2.
What are the key properties of N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide?
N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide has a molecular weight of 264.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-cyclopropyl-2-phenylethanesulfonamide is sourced from PubChem (CID 94694271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).