5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide

C10H16BrClN4O2S — CID 106468468

IUPAC5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1CCCCCC1Cl
InChIInChI=1S/C10H16BrClN4O2S/c1-16-10(9(11)13-15-16)19(17,18)14-8-6-4-2-3-5-7(8)12/h7-8,14H,2-6H2,1H3
InChIKeyZKWNXFQZYSFPNW-UHFFFAOYSA-N
MW371.69 g/mol
LogP1.80
Rot. Bonds3

About 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide

5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide (PubChem CID 106468468) has the molecular formula C10H16BrClN4O2S and a molecular weight of 371.69 g/mol. Its IUPAC name is 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide
PubChem CID106468468
Molecular FormulaC10H16BrClN4O2S
Molecular Weight371.69 g/mol
Exact Mass369.99
IUPAC Name5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NC1CCCCCC1Cl
InChIInChI=1S/C10H16BrClN4O2S/c1-16-10(9(11)13-15-16)19(17,18)14-8-6-4-2-3-5-7(8)12/h7-8,14H,2-6H2,1H3
InChIKeyZKWNXFQZYSFPNW-UHFFFAOYSA-N
XLogP1.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.69
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(bromomethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106367508
5-bromo-N-[2-(hydroxymethyl)cyclopentyl]-3-methyltriazole-4-sulfonamide
CID 106898543
5-bromo-N-cyclopentyloxy-3-methyltriazole-4-sulfonamide
CID 106466282
5-bromo-3-methyl-N-[(3S)-pyrrolidin-3-yl]triazole-4-sulfonamide
CID 106467102
5-bromo-3-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)triazole-4-sulfonamide
CID 106467603
5-bromo-3-methyl-N-(6-oxopiperidin-3-yl)triazole-4-sulfonamide
CID 106466931
5-bromo-N-(3,4-dihydro-2H-chromen-4-yl)-3-methyltriazole-4-sulfonamide
CID 106467586
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
N-[(1-aminocycloheptyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106466962
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 106468138
5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
CID 99796874
4-(bromomethyl)-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 106468404

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide (CID 106468468) is 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NC1CCCCCC1Cl.
What is the InChIKey of 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide?
The InChIKey is ZKWNXFQZYSFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrClN4O2S/c1-16-10(9(11)13-15-16)19(17,18)14-8-6-4-2-3-5-7(8)12/h7-8,14H,2-6H2,1H3.
What are the key properties of 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide?
5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide has a molecular weight of 371.69 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chlorocycloheptyl)-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106468468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).