N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide

C12H16N2O2S — CID 82119706

IUPACN-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide
SMILESCC(C)c1ccc(C(C#N)NS(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-9(2)10-4-6-11(7-5-10)12(8-13)14-17(3,15)16/h4-7,9,12,14H,1-3H3
InChIKeyGIQLCDPFDKBLQA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.92
Rot. Bonds4

About N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide

N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide (PubChem CID 82119706) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide
PubChem CID82119706
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide
SMILESCC(C)c1ccc(C(C#N)NS(C)(=O)=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-9(2)10-4-6-11(7-5-10)12(8-13)14-17(3,15)16/h4-7,9,12,14H,1-3H3
InChIKeyGIQLCDPFDKBLQA-UHFFFAOYSA-N
XLogP1.92
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide?
The IUPAC name of N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide (CID 82119706) is N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide is CC(C)c1ccc(C(C#N)NS(C)(=O)=O)cc1.
What is the InChIKey of N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide?
The InChIKey is GIQLCDPFDKBLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(2)10-4-6-11(7-5-10)12(8-13)14-17(3,15)16/h4-7,9,12,14H,1-3H3.
What are the key properties of N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide?
N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide has a molecular weight of 252.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(4-propan-2-ylphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 82119706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).