[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

C15H18BrN5O3S — CID 135150829

IUPAC[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@H](C)N1C(=O)c1cn[nH]n1
InChIInChI=1S/C15H18BrN5O3S/c1-10-8-20(25(23,24)13-5-3-12(16)4-6-13)9-11(2)21(10)15(22)14-7-17-19-18-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t10-,11+
InChIKeyUCEJMAKZEJGOOE-PHIMTYICSA-N
MW428.31 g/mol
LogP1.49
Rot. Bonds3

About [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 135150829) has the molecular formula C15H18BrN5O3S and a molecular weight of 428.31 g/mol. Its IUPAC name is [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID135150829
Molecular FormulaC15H18BrN5O3S
Molecular Weight428.31 g/mol
Exact Mass427.03
IUPAC Name[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@H](C)N1C(=O)c1cn[nH]n1
InChIInChI=1S/C15H18BrN5O3S/c1-10-8-20(25(23,24)13-5-3-12(16)4-6-13)9-11(2)21(10)15(22)14-7-17-19-18-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t10-,11+
InChIKeyUCEJMAKZEJGOOE-PHIMTYICSA-N
XLogP1.49
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150830
[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 142382086
N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 135150869
[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 146441655
[(1S,2R,6S,7R)-4-(3,5-dichlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
CID 135150585
1-(4-bromophenyl)sulfonyl-3-ethylsulfonylazetidine
CID 121164715
5-(4-bromophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211809
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(2H-triazol-4-yl)methanone
CID 80677575
1-(4-bromophenyl)sulfonyl-5-methylpiperidin-3-amine
CID 79994044
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
tert-butyl N-[(3R,4R)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-3-yl]carbamate
CID 140892893
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 135150829) is [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is C[C@@H]1CN(S(=O)(=O)c2ccc(Br)cc2)C[C@H](C)N1C(=O)c1cn[nH]n1.
What is the InChIKey of [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is UCEJMAKZEJGOOE-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18BrN5O3S/c1-10-8-20(25(23,24)13-5-3-12(16)4-6-13)9-11(2)21(10)15(22)14-7-17-19-18-14/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t10-,11+.
What are the key properties of [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 428.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 135150829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).