N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide

C16H14F2N2O4S2 — CID 78881193

IUPACN-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14F2N2O4S2/c1-25(21,22)20(14-4-2-3-13(9-14)10-19)11-12-5-7-15(8-6-12)26(23,24)16(17)18/h2-9,16H,11H2,1H3
InChIKeyAZNIYLNVUWRQEL-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.52
Rot. Bonds6

About N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide

N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide (PubChem CID 78881193) has the molecular formula C16H14F2N2O4S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide
PubChem CID78881193
Molecular FormulaC16H14F2N2O4S2
Molecular Weight400.43 g/mol
Exact Mass400.04
IUPAC NameN-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(C#N)c1
InChIInChI=1S/C16H14F2N2O4S2/c1-25(21,22)20(14-4-2-3-13(9-14)10-19)11-12-5-7-15(8-6-12)26(23,24)16(17)18/h2-9,16H,11H2,1H3
InChIKeyAZNIYLNVUWRQEL-UHFFFAOYSA-N
XLogP2.52
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113146866
N-benzyl-3-(3-cyano-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113146850
N-[(4-cyanophenyl)methyl]-N-(3-pyrazol-1-ylphenyl)methanesulfonamide
CID 163316015
N-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 60522601
N-[2-(3-cyano-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113072223
N-(4-cyanophenyl)-N-[(3-methylphenyl)methyl]methanesulfonamide
CID 60522673
N-(3-cyanophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113146833
3-(3-cyano-N-methylsulfonylanilino)-N-(3-cyanophenyl)propanamide
CID 113146923
N-(3-cyanophenyl)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]methanesulfonamide
CID 34062443
3-(3-cyano-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 113146899
2-(3-cyano-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 25486951
N-[(4-chlorophenyl)methyl]-N-(3-methylphenyl)methanesulfonamide
CID 967645

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide (CID 78881193) is N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide?
The InChIKey is AZNIYLNVUWRQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4S2/c1-25(21,22)20(14-4-2-3-13(9-14)10-19)11-12-5-7-15(8-6-12)26(23,24)16(17)18/h2-9,16H,11H2,1H3.
What are the key properties of N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide?
N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide has a molecular weight of 400.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 78881193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).