N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

C20H21F2N3O2S — CID 19614787

IUPACN,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H21F2N3O2S/c1-15-19(16(2)25(23-15)20(21)22)28(26,27)24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,20H,13-14H2,1-2H3
InChIKeyMERBNSUQPLBKMD-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.29
Rot. Bonds7

About N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide

N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 19614787) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID19614787
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC NameN,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H21F2N3O2S/c1-15-19(16(2)25(23-15)20(21)22)28(26,27)24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,20H,13-14H2,1-2H3
InChIKeyMERBNSUQPLBKMD-UHFFFAOYSA-N
XLogP4.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 19614787) is N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is MERBNSUQPLBKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-15-19(16(2)25(23-15)20(21)22)28(26,27)24(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12,20H,13-14H2,1-2H3.
What are the key properties of N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide?
N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 405.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-(difluoromethyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 19614787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).