N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide

C15H17FN2O3S — CID 86778221

IUPACN-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide
SMILESCS(=O)(=O)CC1(CC(=O)N(CC#N)c2cccc(F)c2)CC1
InChIInChI=1S/C15H17FN2O3S/c1-22(20,21)11-15(5-6-15)10-14(19)18(8-7-17)13-4-2-3-12(16)9-13/h2-4,9H,5-6,8,10-11H2,1H3
InChIKeyHBNNORHCRMWBKP-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.90
Rot. Bonds6

About N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide

N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide (PubChem CID 86778221) has the molecular formula C15H17FN2O3S and a molecular weight of 324.38 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide
PubChem CID86778221
Molecular FormulaC15H17FN2O3S
Molecular Weight324.38 g/mol
Exact Mass324.09
IUPAC NameN-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide
SMILESCS(=O)(=O)CC1(CC(=O)N(CC#N)c2cccc(F)c2)CC1
InChIInChI=1S/C15H17FN2O3S/c1-22(20,21)11-15(5-6-15)10-14(19)18(8-7-17)13-4-2-3-12(16)9-13/h2-4,9H,5-6,8,10-11H2,1H3
InChIKeyHBNNORHCRMWBKP-UHFFFAOYSA-N
XLogP1.90
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.90
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-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide (CID 86778221) is N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide is CS(=O)(=O)CC1(CC(=O)N(CC#N)c2cccc(F)c2)CC1.
What is the InChIKey of N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide?
The InChIKey is HBNNORHCRMWBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3S/c1-22(20,21)11-15(5-6-15)10-14(19)18(8-7-17)13-4-2-3-12(16)9-13/h2-4,9H,5-6,8,10-11H2,1H3.
What are the key properties of N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide?
N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide has a molecular weight of 324.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(3-fluorophenyl)-2-[1-(methylsulfonylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 86778221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).