N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide

C24H28F2N2O2S — CID 91197611

IUPACN-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide
SMILESCC1=CC=C(S(=O)(=O)N(Cc2cc(F)c(C#N)cc2F)CC2CCCCC2C)CC=C1
InChIInChI=1S/C24H28F2N2O2S/c1-17-6-5-9-22(11-10-17)31(29,30)28(15-19-8-4-3-7-18(19)2)16-21-13-23(25)20(14-27)12-24(21)26/h5-6,10-13,18-19H,3-4,7-9,15-16H2,1-2H3
InChIKeyKNMVEAFJWSUXFD-UHFFFAOYSA-N
MW446.56 g/mol
LogP5.58
Rot. Bonds6

About N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide

N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide (PubChem CID 91197611) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide
PubChem CID91197611
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC NameN-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide
SMILESCC1=CC=C(S(=O)(=O)N(Cc2cc(F)c(C#N)cc2F)CC2CCCCC2C)CC=C1
InChIInChI=1S/C24H28F2N2O2S/c1-17-6-5-9-22(11-10-17)31(29,30)28(15-19-8-4-3-7-18(19)2)16-21-13-23(25)20(14-27)12-24(21)26/h5-6,10-13,18-19H,3-4,7-9,15-16H2,1-2H3
InChIKeyKNMVEAFJWSUXFD-UHFFFAOYSA-N
XLogP5.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide?
The IUPAC name of N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide (CID 91197611) is N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide.
What is the SMILES notation for N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide?
The canonical SMILES for N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide is CC1=CC=C(S(=O)(=O)N(Cc2cc(F)c(C#N)cc2F)CC2CCCCC2C)CC=C1.
What is the InChIKey of N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide?
The InChIKey is KNMVEAFJWSUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c1-17-6-5-9-22(11-10-17)31(29,30)28(15-19-8-4-3-7-18(19)2)16-21-13-23(25)20(14-27)12-24(21)26/h5-6,10-13,18-19H,3-4,7-9,15-16H2,1-2H3.
What are the key properties of N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide?
N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide has a molecular weight of 446.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide is sourced from PubChem (CID 91197611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).