N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

C11H20BrN3O2S — CID 107206330

IUPACN-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(C)CCCCCBr
InChIInChI=1S/C11H20BrN3O2S/c1-9-11(10(2)14-13-9)18(16,17)15(3)8-6-4-5-7-12/h4-8H2,1-3H3,(H,13,14)
InChIKeyAHEHNTCFXYKOSU-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.21
Rot. Bonds7

About N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide

N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 107206330) has the molecular formula C11H20BrN3O2S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
PubChem CID107206330
Molecular FormulaC11H20BrN3O2S
Molecular Weight338.27 g/mol
Exact Mass337.05
IUPAC NameN-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N(C)CCCCCBr
InChIInChI=1S/C11H20BrN3O2S/c1-9-11(10(2)14-13-9)18(16,17)15(3)8-6-4-5-7-12/h4-8H2,1-3H3,(H,13,14)
InChIKeyAHEHNTCFXYKOSU-UHFFFAOYSA-N
XLogP2.21
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide (CID 107206330) is N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)N(C)CCCCCBr.
What is the InChIKey of N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is AHEHNTCFXYKOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O2S/c1-9-11(10(2)14-13-9)18(16,17)15(3)8-6-4-5-7-12/h4-8H2,1-3H3,(H,13,14).
What are the key properties of N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide?
N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 338.27 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromopentyl)-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 107206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).