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

C17H15F3N4O2S — CID 23209690

IUPACN-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1N
InChIInChI=1S/C17H15F3N4O2S/c1-11-7-8-12(9-14(11)21)15-10-16(17(18,19)20)22-24(15)23-27(25,26)13-5-3-2-4-6-13/h2-10,23H,21H2,1H3
InChIKeyVNHCWTPCILTDBM-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.39
Rot. Bonds4

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

N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 23209690) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID23209690
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC NameN-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1N
InChIInChI=1S/C17H15F3N4O2S/c1-11-7-8-12(9-14(11)21)15-10-16(17(18,19)20)22-24(15)23-27(25,26)13-5-3-2-4-6-13/h2-10,23H,21H2,1H3
InChIKeyVNHCWTPCILTDBM-UHFFFAOYSA-N
XLogP3.39
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 23209690) is N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(C(F)(F)F)nn2NS(=O)(=O)c2ccccc2)cc1N.
What is the InChIKey of N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VNHCWTPCILTDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-11-7-8-12(9-14(11)21)15-10-16(17(18,19)20)22-24(15)23-27(25,26)13-5-3-2-4-6-13/h2-10,23H,21H2,1H3.
What are the key properties of N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 23209690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).