5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide

C8H14BrClN4O3S — CID 106468358

IUPAC5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide
SMILESCOCC(Cl)CN(C)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14BrClN4O3S/c1-13(4-6(10)5-17-3)18(15,16)8-7(9)11-12-14(8)2/h6H,4-5H2,1-3H3
InChIKeyIEWOOKPUXFFZQR-UHFFFAOYSA-N
MW361.65 g/mol
LogP0.45
Rot. Bonds6

About 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide

5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide (PubChem CID 106468358) has the molecular formula C8H14BrClN4O3S and a molecular weight of 361.65 g/mol. Its IUPAC name is 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide
PubChem CID106468358
Molecular FormulaC8H14BrClN4O3S
Molecular Weight361.65 g/mol
Exact Mass359.97
IUPAC Name5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide
SMILESCOCC(Cl)CN(C)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C8H14BrClN4O3S/c1-13(4-6(10)5-17-3)18(15,16)8-7(9)11-12-14(8)2/h6H,4-5H2,1-3H3
InChIKeyIEWOOKPUXFFZQR-UHFFFAOYSA-N
XLogP0.45
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-3-methoxypropyl)-N-methylmethanesulfonamide
CID 63400618
5-bromo-N-(2-cyanoethyl)-N,3-dimethyltriazole-4-sulfonamide
CID 106466354
N-(2-chloro-3-methoxypropyl)-N,1-dimethylimidazole-4-sulfonamide
CID 55185755
5-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-methyltriazole-4-sulfonamide
CID 103354592
5-bromo-N-(3,3-dimethylbutan-2-yl)-N,3-dimethyltriazole-4-sulfonamide
CID 106467722
2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 106467757
5-bromo-N,3-dimethyl-N-pent-4-enyltriazole-4-sulfonamide
CID 106468229
5-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methyltriazole-4-sulfonamide
CID 106898562
5-bromo-N-ethyl-N-(2-ethylbutyl)-3-methyltriazole-4-sulfonamide
CID 106467629
N-(2-chloro-3-methoxypropyl)-N,2-dimethyl-1-propylimidazole-4-sulfonamide
CID 63400494
methyl 2-[(5-bromo-3-methyltriazol-4-yl)sulfonyl-propylamino]acetate
CID 106467198
5-bromo-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]triazole-4-sulfonamide
CID 106468079

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide (CID 106468358) is 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide is COCC(Cl)CN(C)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide?
The InChIKey is IEWOOKPUXFFZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrClN4O3S/c1-13(4-6(10)5-17-3)18(15,16)8-7(9)11-12-14(8)2/h6H,4-5H2,1-3H3.
What are the key properties of 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide?
5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide has a molecular weight of 361.65 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-chloro-3-methoxypropyl)-N,3-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 106468358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).