9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

C31H45N3O5S2 — CID 52914957

IUPAC9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C31H45N3O5S2/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31/h11-18,28H,2,4-10,19-25H2,1,3H3
InChIKeyIADINMLQCKJBSG-UHFFFAOYSA-N
MW603.85 g/mol
LogP4.92
Rot. Bonds7

About 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane

9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane (PubChem CID 52914957) has the molecular formula C31H45N3O5S2 and a molecular weight of 603.85 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
PubChem CID52914957
Molecular FormulaC31H45N3O5S2
Molecular Weight603.85 g/mol
Exact Mass603.28
IUPAC Name9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1
InChIInChI=1S/C31H45N3O5S2/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31/h11-18,28H,2,4-10,19-25H2,1,3H3
InChIKeyIADINMLQCKJBSG-UHFFFAOYSA-N
XLogP4.92
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.85
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane?
The IUPAC name of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane (CID 52914957) is 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane.
What is the SMILES notation for 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane?
The canonical SMILES for 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.
What is the InChIKey of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane?
The InChIKey is IADINMLQCKJBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S2/c1-26-11-15-30(16-12-26)40(35,36)33-21-7-19-32(25-28-9-5-4-6-10-28)20-8-22-34(24-27(2)23-33)41(37,38)31-17-13-29(39-3)14-18-31/h11-18,28H,2,4-10,19-25H2,1,3H3.
What are the key properties of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane?
9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane has a molecular weight of 603.85 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane is sourced from PubChem (CID 52914957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).