5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide

C9H14Br2N4O2S — CID 106367508

IUPAC5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1CCCC1CBr
InChIInChI=1S/C9H14Br2N4O2S/c1-15-9(8(11)12-14-15)18(16,17)13-7-4-2-3-6(7)5-10/h6-7,13H,2-5H2,1H3
InChIKeySRYCVWXSAKCFEZ-UHFFFAOYSA-N
MW402.11 g/mol
LogP1.42
Rot. Bonds4

About 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106367508) has the molecular formula C9H14Br2N4O2S and a molecular weight of 402.11 g/mol. Its IUPAC name is 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
PubChem CID106367508
Molecular FormulaC9H14Br2N4O2S
Molecular Weight402.11 g/mol
Exact Mass399.92
IUPAC Name5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1CCCC1CBr
InChIInChI=1S/C9H14Br2N4O2S/c1-15-9(8(11)12-14-15)18(16,17)13-7-4-2-3-6(7)5-10/h6-7,13H,2-5H2,1H3
InChIKeySRYCVWXSAKCFEZ-UHFFFAOYSA-N
XLogP1.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide (CID 106367508) is 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC1CCCC1CBr.
What is the InChIKey of 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is SRYCVWXSAKCFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N4O2S/c1-15-9(8(11)12-14-15)18(16,17)13-7-4-2-3-6(7)5-10/h6-7,13H,2-5H2,1H3.
What are the key properties of 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 402.11 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).