1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one

C17H30N4O4S — CID 158177578

IUPAC1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one
SMILESCOC1CCC(S(=O)(=O)C(C)(C)C(=O)Cc2nnn(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H30N4O4S/c1-16(2,3)21-19-15(18-20-21)11-14(22)17(4,5)26(23,24)13-9-7-12(25-6)8-10-13/h12-13H,7-11H2,1-6H3
InChIKeyVJRRQMJPLHPCDK-UHFFFAOYSA-N
MW386.52 g/mol
LogP1.69
Rot. Bonds6

About 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one

1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one (PubChem CID 158177578) has the molecular formula C17H30N4O4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one
PubChem CID158177578
Molecular FormulaC17H30N4O4S
Molecular Weight386.52 g/mol
Exact Mass386.20
IUPAC Name1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one
SMILESCOC1CCC(S(=O)(=O)C(C)(C)C(=O)Cc2nnn(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H30N4O4S/c1-16(2,3)21-19-15(18-20-21)11-14(22)17(4,5)26(23,24)13-9-7-12(25-6)8-10-13/h12-13H,7-11H2,1-6H3
InChIKeyVJRRQMJPLHPCDK-UHFFFAOYSA-N
XLogP1.69
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one (CID 158177578) is 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one is COC1CCC(S(=O)(=O)C(C)(C)C(=O)Cc2nnn(C(C)(C)C)n2)CC1.
What is the InChIKey of 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one?
The InChIKey is VJRRQMJPLHPCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4S/c1-16(2,3)21-19-15(18-20-21)11-14(22)17(4,5)26(23,24)13-9-7-12(25-6)8-10-13/h12-13H,7-11H2,1-6H3.
What are the key properties of 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one?
1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one has a molecular weight of 386.52 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyltetrazol-5-yl)-3-(4-methoxycyclohexyl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 158177578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).