1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane

C23H42N2O4S2 — CID 22737671

IUPAC1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(C)(C)C1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C2CCC(C(C)(C)CC)CC2)CC1
InChIInChI=1S/C23H42N2O4S2/c1-7-22(3,4)17-9-13-19(14-10-17)30(26,27)21(25-24)31(28,29)20-15-11-18(12-16-20)23(5,6)8-2/h17-20H,7-16H2,1-6H3
InChIKeyJQAANCIUHQWOCY-UHFFFAOYSA-N
MW474.73 g/mol
LogP5.39
Rot. Bonds6

About 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane

1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane (PubChem CID 22737671) has the molecular formula C23H42N2O4S2 and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane
PubChem CID22737671
Molecular FormulaC23H42N2O4S2
Molecular Weight474.73 g/mol
Exact Mass474.26
IUPAC Name1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane
SMILESCCC(C)(C)C1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C2CCC(C(C)(C)CC)CC2)CC1
InChIInChI=1S/C23H42N2O4S2/c1-7-22(3,4)17-9-13-19(14-10-17)30(26,27)21(25-24)31(28,29)20-15-11-18(12-16-20)23(5,6)8-2/h17-20H,7-16H2,1-6H3
InChIKeyJQAANCIUHQWOCY-UHFFFAOYSA-N
XLogP5.39
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane?
The IUPAC name of 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane (CID 22737671) is 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane.
What is the SMILES notation for 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane?
The canonical SMILES for 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane is CCC(C)(C)C1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)C2CCC(C(C)(C)CC)CC2)CC1.
What is the InChIKey of 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane?
The InChIKey is JQAANCIUHQWOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4S2/c1-7-22(3,4)17-9-13-19(14-10-17)30(26,27)21(25-24)31(28,29)20-15-11-18(12-16-20)23(5,6)8-2/h17-20H,7-16H2,1-6H3.
What are the key properties of 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane?
1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane has a molecular weight of 474.73 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-[4-(2-methylbutan-2-yl)cyclohexyl]sulfonylmethyl]sulfonyl-4-(2-methylbutan-2-yl)cyclohexane is sourced from PubChem (CID 22737671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).