4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C18H24F3N3O2S — CID 22207651

IUPAC4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H24F3N3O2S/c1-13(2)11-15-5-7-16(8-6-15)27(25,26)22-9-4-10-24-14(3)12-17(23-24)18(19,20)21/h5-8,12-13,22H,4,9-11H2,1-3H3
InChIKeyJECCJQGAIYEMHM-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.78
Rot. Bonds8

About 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 22207651) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID22207651
Molecular FormulaC18H24F3N3O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC Name4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(CC(C)C)cc1
InChIInChI=1S/C18H24F3N3O2S/c1-13(2)11-15-5-7-16(8-6-15)27(25,26)22-9-4-10-24-14(3)12-17(23-24)18(19,20)21/h5-8,12-13,22H,4,9-11H2,1-3H3
InChIKeyJECCJQGAIYEMHM-UHFFFAOYSA-N
XLogP3.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207644
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitrobenzenesulfonamide
CID 17022840
2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207668
1,3,5-trimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-4-sulfonamide
CID 22207674
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
CID 22207672
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22207320
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 43605984
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 119965037
1-(difluoromethyl)-5-methyl-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrazole-4-sulfonamide
CID 19614442
N-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-propylbenzenesulfonamide
CID 22208656
1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334205
(2S)-2-amino-N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-phenylpropanamide
CID 91836285

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 22207651) is 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is Cc1cc(C(F)(F)F)nn1CCCNS(=O)(=O)c1ccc(CC(C)C)cc1.
What is the InChIKey of 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is JECCJQGAIYEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2S/c1-13(2)11-15-5-7-16(8-6-15)27(25,26)22-9-4-10-24-14(3)12-17(23-24)18(19,20)21/h5-8,12-13,22H,4,9-11H2,1-3H3.
What are the key properties of 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 22207651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).