3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

C23H24F2N2O3S — CID 42167488

IUPAC3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCC(C)COc1ccc(CN(Cc2ccncc2)S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H24F2N2O3S/c1-17(2)16-30-20-5-3-18(4-6-20)14-27(15-19-9-11-26-12-10-19)31(28,29)21-7-8-22(24)23(25)13-21/h3-13,17H,14-16H2,1-2H3
InChIKeyADURSCIXNLSVQS-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.79
Rot. Bonds9

About 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide

3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 42167488) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
PubChem CID42167488
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC Name3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
SMILESCC(C)COc1ccc(CN(Cc2ccncc2)S(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H24F2N2O3S/c1-17(2)16-30-20-5-3-18(4-6-20)14-27(15-19-9-11-26-12-10-19)31(28,29)21-7-8-22(24)23(25)13-21/h3-13,17H,14-16H2,1-2H3
InChIKeyADURSCIXNLSVQS-UHFFFAOYSA-N
XLogP4.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Apricoxib
CID 9820073
2,2,2-trifluoro-N-(3-pentan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 11362035
4-(4-Cyanophenoxy)-3-pyridinesulfonamide
CID 46703769
2-(3-fluoro-5-pyridin-2-yloxyphenyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 86280676
Hexahydro quinoline derivative 1
CID 121325265
4-methoxy-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 688003
1-[(4-Methoxyphenyl)sulfonyl]-4-(3-pyridylmethyl)piperazine
CID 828758
5-ethoxy-2,4-dimethyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 977109
4-ethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 676047
4-(4-Fluorophenoxy)-3-pyridinesulfonamide
CID 46703770
4-Ethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 741474
N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809786

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide (CID 42167488) is 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is CC(C)COc1ccc(CN(Cc2ccncc2)S(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is ADURSCIXNLSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c1-17(2)16-30-20-5-3-18(4-6-20)14-27(15-19-9-11-26-12-10-19)31(28,29)21-7-8-22(24)23(25)13-21/h3-13,17H,14-16H2,1-2H3.
What are the key properties of 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide?
3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 446.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[4-(2-methylpropoxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 42167488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).