1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene

C22H34N2O4S2 — CID 22737641

IUPAC1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene
SMILESCCCCCCCC1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C22H34N2O4S2/c1-4-5-6-7-8-9-19-11-13-20(14-12-19)29(25,26)22(24-23)30(27,28)21-15-10-17(2)16-18(21)3/h10,15-16,19-20H,4-9,11-14H2,1-3H3
InChIKeyQMYUAPNFDSPSBO-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.00
Rot. Bonds8

About 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene

1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene (PubChem CID 22737641) has the molecular formula C22H34N2O4S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene
PubChem CID22737641
Molecular FormulaC22H34N2O4S2
Molecular Weight454.66 g/mol
Exact Mass454.20
IUPAC Name1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene
SMILESCCCCCCCC1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C22H34N2O4S2/c1-4-5-6-7-8-9-19-11-13-20(14-12-19)29(25,26)22(24-23)30(27,28)21-15-10-17(2)16-18(21)3/h10,15-16,19-20H,4-9,11-14H2,1-3H3
InChIKeyQMYUAPNFDSPSBO-UHFFFAOYSA-N
XLogP5.00
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene?
The IUPAC name of 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene (CID 22737641) is 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene.
What is the SMILES notation for 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene?
The canonical SMILES for 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene is CCCCCCCC1CCC(S(=O)(=O)C(=[N+]=[N-])S(=O)(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene?
The InChIKey is QMYUAPNFDSPSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4S2/c1-4-5-6-7-8-9-19-11-13-20(14-12-19)29(25,26)22(24-23)30(27,28)21-15-10-17(2)16-18(21)3/h10,15-16,19-20H,4-9,11-14H2,1-3H3.
What are the key properties of 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene?
1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene has a molecular weight of 454.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo-(4-heptylcyclohexyl)sulfonylmethyl]sulfonyl-2,4-dimethylbenzene is sourced from PubChem (CID 22737641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).