N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C17H13ClF3N3O2S — CID 67646351

IUPACN-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O2S/c1-24-15(17(19,20)21)14(11-7-9-12(18)10-8-11)16(22-24)23-27(25,26)13-5-3-2-4-6-13/h2-10H,1H3,(H,22,23)
InChIKeyDFFQTIXBHJZHQN-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.56
Rot. Bonds4

About N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67646351) has the molecular formula C17H13ClF3N3O2S and a molecular weight of 415.82 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67646351
Molecular FormulaC17H13ClF3N3O2S
Molecular Weight415.82 g/mol
Exact Mass415.04
IUPAC NameN-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C17H13ClF3N3O2S/c1-24-15(17(19,20)21)14(11-7-9-12(18)10-8-11)16(22-24)23-27(25,26)13-5-3-2-4-6-13/h2-10H,1H3,(H,22,23)
InChIKeyDFFQTIXBHJZHQN-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67646351) is N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is Cn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is DFFQTIXBHJZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S/c1-24-15(17(19,20)21)14(11-7-9-12(18)10-8-11)16(22-24)23-27(25,26)13-5-3-2-4-6-13/h2-10H,1H3,(H,22,23).
What are the key properties of N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 415.82 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).