N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide

C23H26F2N2O2S — CID 141104688

IUPACN-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC#N)CCc1ccc(-c2ccccc2C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H26F2N2O2S/c1-30(28,29)27(17-15-26)16-12-18-6-8-19(9-7-18)21-4-2-3-5-22(21)20-10-13-23(24,25)14-11-20/h2-9,20H,10-14,16-17H2,1H3
InChIKeyZZKVQTXJWQEJNK-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.97
Rot. Bonds7

About N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide

N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide (PubChem CID 141104688) has the molecular formula C23H26F2N2O2S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide
PubChem CID141104688
Molecular FormulaC23H26F2N2O2S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC#N)CCc1ccc(-c2ccccc2C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H26F2N2O2S/c1-30(28,29)27(17-15-26)16-12-18-6-8-19(9-7-18)21-4-2-3-5-22(21)20-10-13-23(24,25)14-11-20/h2-9,20H,10-14,16-17H2,1H3
InChIKeyZZKVQTXJWQEJNK-UHFFFAOYSA-N
XLogP4.97
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide (CID 141104688) is N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide is CS(=O)(=O)N(CC#N)CCc1ccc(-c2ccccc2C2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide?
The InChIKey is ZZKVQTXJWQEJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O2S/c1-30(28,29)27(17-15-26)16-12-18-6-8-19(9-7-18)21-4-2-3-5-22(21)20-10-13-23(24,25)14-11-20/h2-9,20H,10-14,16-17H2,1H3.
What are the key properties of N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide?
N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[2-[4-[2-(4,4-difluorocyclohexyl)phenyl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 141104688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).