methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate

C18H25N5O4S — CID 55681332

IUPACmethyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1
InChIInChI=1S/C18H25N5O4S/c1-14(2)15-4-6-16(7-5-15)28(25,26)23-10-8-21(9-11-23)13-22-12-17(19-20-22)18(24)27-3/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyCAKANQZIGBQQRT-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.15
Rot. Bonds6

About methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate

methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate (PubChem CID 55681332) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
PubChem CID55681332
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Namemethyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1
InChIInChI=1S/C18H25N5O4S/c1-14(2)15-4-6-16(7-5-15)28(25,26)23-10-8-21(9-11-23)13-22-12-17(19-20-22)18(24)27-3/h4-7,12,14H,8-11,13H2,1-3H3
InChIKeyCAKANQZIGBQQRT-UHFFFAOYSA-N
XLogP1.15
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate
CID 55681263
tert-butyl 2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetate
CID 8819198
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
4,5-dichloro-2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]pyridazin-3-one
CID 17471659
N-[(4-methoxyphenyl)carbamoyl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27202687
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
N-(propan-2-ylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8796879
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
1-propan-2-yloxy-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 78782762
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 71902945

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate (CID 55681332) is methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nn1.
What is the InChIKey of methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
The InChIKey is CAKANQZIGBQQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-14(2)15-4-6-16(7-5-15)28(25,26)23-10-8-21(9-11-23)13-22-12-17(19-20-22)18(24)27-3/h4-7,12,14H,8-11,13H2,1-3H3.
What are the key properties of methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate?
methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 55681332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).