N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide

C13H14F3N3O2S — CID 44755788

IUPACN-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1cccn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c14-13(15,16)11-5-1-2-6-12(11)22(20,21)18-8-4-10-19-9-3-7-17-19/h1-3,5-7,9,18H,4,8,10H2
InChIKeyDVIWMUKIHRCLLQ-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.27
Rot. Bonds6

About N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide

N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 44755788) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID44755788
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC NameN-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1cccn1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c14-13(15,16)11-5-1-2-6-12(11)22(20,21)18-8-4-10-19-9-3-7-17-19/h1-3,5-7,9,18H,4,8,10H2
InChIKeyDVIWMUKIHRCLLQ-UHFFFAOYSA-N
XLogP2.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.27
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

N-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)benzene-1-sulfonamide
CID 5014150
N,2,4,6-tetramethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 896677
1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
1-ethyl-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 1510184
1,3-dimethyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1508669
1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701
1-ethyl-N-(2-fluoro-5-methylphenyl)pyrazole-4-sulfonamide
CID 6470601
1-ethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6470517
2,5-difluoro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 17376057
4-fluoro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 17512561
N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 19582066
N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204121

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide (CID 44755788) is N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCn1cccn1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DVIWMUKIHRCLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c14-13(15,16)11-5-1-2-6-12(11)22(20,21)18-8-4-10-19-9-3-7-17-19/h1-3,5-7,9,18H,4,8,10H2.
What are the key properties of N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 333.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44755788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).