5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide

C12H14BrClN4O2S — CID 106467728

IUPAC5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide
SMILESCC(c1ccccc1Cl)N(C)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrClN4O2S/c1-8(9-6-4-5-7-10(9)14)18(3)21(19,20)12-11(13)15-16-17(12)2/h4-8H,1-3H3
InChIKeyMXMOQHFOBHMACF-UHFFFAOYSA-N
MW393.69 g/mol
LogP2.61
Rot. Bonds4

About 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide

5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide (PubChem CID 106467728) has the molecular formula C12H14BrClN4O2S and a molecular weight of 393.69 g/mol. Its IUPAC name is 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide
PubChem CID106467728
Molecular FormulaC12H14BrClN4O2S
Molecular Weight393.69 g/mol
Exact Mass391.97
IUPAC Name5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide
SMILESCC(c1ccccc1Cl)N(C)S(=O)(=O)c1c(Br)nnn1C
InChIInChI=1S/C12H14BrClN4O2S/c1-8(9-6-4-5-7-10(9)14)18(3)21(19,20)12-11(13)15-16-17(12)2/h4-8H,1-3H3
InChIKeyMXMOQHFOBHMACF-UHFFFAOYSA-N
XLogP2.61
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.69
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(3,3-dimethylbutan-2-yl)-N,3-dimethyltriazole-4-sulfonamide
CID 106467722
3-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzenesulfonamide
CID 61059692
2-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridine-3-sulfonamide
CID 61047048
N-[1-(2-chlorophenyl)ethyl]-N-methyl-1H-pyrazole-5-sulfonamide
CID 102692112
2-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methyl-1,3-thiazole-5-sulfonamide
CID 61046860
2-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridine-4-sulfonamide
CID 62980507
6-amino-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridine-3-sulfonamide
CID 62980326
2-bromo-N-[1-(2-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 138999711
N-[(1R)-1-(2-chlorophenyl)ethyl]-N-methyl-1-phenylmethanesulfonamide
CID 94605874
5-bromo-N-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-methyltriazole-4-sulfonamide
CID 99796874
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467672
5-bromo-N-[(3-hydroxyphenyl)methyl]-N,3-dimethyltriazole-4-sulfonamide
CID 106467521

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide (CID 106467728) is 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide is CC(c1ccccc1Cl)N(C)S(=O)(=O)c1c(Br)nnn1C.
What is the InChIKey of 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide?
The InChIKey is MXMOQHFOBHMACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O2S/c1-8(9-6-4-5-7-10(9)14)18(3)21(19,20)12-11(13)15-16-17(12)2/h4-8H,1-3H3.
What are the key properties of 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide?
5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide has a molecular weight of 393.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2-chlorophenyl)ethyl]-N,3-dimethyltriazole-4-sulfonamide is sourced from PubChem (CID 106467728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).