N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide

C22H19F2N3O2S — CID 22203801

IUPACN-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide
SMILESCc1nn(Cc2cccc3ccccc23)c(C)c1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O2S/c1-14-22(26-30(28,29)18-10-11-20(23)21(24)12-18)15(2)27(25-14)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,26H,13H2,1-2H3
InChIKeyOYYNVXNUIPDGBV-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.78
Rot. Bonds5

About N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide

N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 22203801) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID22203801
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide
SMILESCc1nn(Cc2cccc3ccccc23)c(C)c1NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H19F2N3O2S/c1-14-22(26-30(28,29)18-10-11-20(23)21(24)12-18)15(2)27(25-14)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,26H,13H2,1-2H3
InChIKeyOYYNVXNUIPDGBV-UHFFFAOYSA-N
XLogP4.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide (CID 22203801) is N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide is Cc1nn(Cc2cccc3ccccc23)c(C)c1NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is OYYNVXNUIPDGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-14-22(26-30(28,29)18-10-11-20(23)21(24)12-18)15(2)27(25-14)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,26H,13H2,1-2H3.
What are the key properties of N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide?
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 427.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 22203801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).