N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C31H26F3N3O2S — CID 56833773

IUPACN,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C31H26F3N3O2S/c1-23-12-14-26(15-13-23)29-20-30(31(32,33)34)35-37(29)27-16-18-28(19-17-27)40(38,39)36(21-24-8-4-2-5-9-24)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3
InChIKeyGNUMPWSFDKGHAH-UHFFFAOYSA-N
MW561.63 g/mol
LogP7.26
Rot. Bonds8

About N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 56833773) has the molecular formula C31H26F3N3O2S and a molecular weight of 561.63 g/mol. Its IUPAC name is N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID56833773
Molecular FormulaC31H26F3N3O2S
Molecular Weight561.63 g/mol
Exact Mass561.17
IUPAC NameN,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C31H26F3N3O2S/c1-23-12-14-26(15-13-23)29-20-30(31(32,33)34)35-37(29)27-16-18-28(19-17-27)40(38,39)36(21-24-8-4-2-5-9-24)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3
InChIKeyGNUMPWSFDKGHAH-UHFFFAOYSA-N
XLogP7.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
(Z)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzenecarboximidate
CID 172676023
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317
tert-butyl N-(2-methoxyethyl)-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58833271
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylacetamide
CID 10364984
N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpropanamide
CID 10094605
N,N-dibenzyl-4-[3-(4-methylphenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 10529712
2-pyrimidin-2-yloxyethyl N-tert-butyl-N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 90763776

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 56833773) is N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)cc1.
What is the InChIKey of N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GNUMPWSFDKGHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O2S/c1-23-12-14-26(15-13-23)29-20-30(31(32,33)34)35-37(29)27-16-18-28(19-17-27)40(38,39)36(21-24-8-4-2-5-9-24)22-25-10-6-3-7-11-25/h2-20H,21-22H2,1H3.
What are the key properties of N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 561.63 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 56833773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).