[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

C16H21N5O4S — CID 146441655

IUPAC[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3cn[nH]n3)C[C@H]2C)cc1
InChIInChI=1S/C16H21N5O4S/c1-11-10-21(26(23,24)14-6-4-13(25-3)5-7-14)12(2)9-20(11)16(22)15-8-17-19-18-15/h4-8,11-12H,9-10H2,1-3H3,(H,17,18,19)/t11-,12+/m0/s1
InChIKeyIVOSPYINBDEQJE-NWDGAFQWSA-N
MW379.44 g/mol
LogP0.74
Rot. Bonds4

About [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 146441655) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID146441655
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESCOc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3cn[nH]n3)C[C@H]2C)cc1
InChIInChI=1S/C16H21N5O4S/c1-11-10-21(26(23,24)14-6-4-13(25-3)5-7-14)12(2)9-20(11)16(22)15-8-17-19-18-15/h4-8,11-12H,9-10H2,1-3H3,(H,17,18,19)/t11-,12+/m0/s1
InChIKeyIVOSPYINBDEQJE-NWDGAFQWSA-N
XLogP0.74
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone with MolForge

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Related Compounds

N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 135150869
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150829
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
(2R)-3-(4-methoxyphenyl)sulfonyl-N,N,2-trimethylimidazolidine-1-carboxamide
CID 7450033
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
(2R,5R)-3-(4-methoxyphenyl)sulfonyl-N,N,5-trimethyl-2-propan-2-ylimidazolidine-1-carboxamide
CID 7450039
1-[(2R,5R)-2-(4-methoxyphenyl)-5-methyl-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]propan-1-one
CID 29057081
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150830

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 146441655) is [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is COc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3cn[nH]n3)C[C@H]2C)cc1.
What is the InChIKey of [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is IVOSPYINBDEQJE-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-11-10-21(26(23,24)14-6-4-13(25-3)5-7-14)12(2)9-20(11)16(22)15-8-17-19-18-15/h4-8,11-12H,9-10H2,1-3H3,(H,17,18,19)/t11-,12+/m0/s1.
What are the key properties of [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 379.44 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 146441655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).