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

C31H46ClN3O5S2 — CID 56672125

IUPAC9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C31H45N3O5S2.ClH/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;1H
InChIKeyFQTUOBPGBMEPSK-UHFFFAOYSA-N
MW640.31 g/mol
LogP5.34
Rot. Bonds7

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

9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 56672125) has the molecular formula C31H46ClN3O5S2 and a molecular weight of 640.31 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID56672125
Molecular FormulaC31H46ClN3O5S2
Molecular Weight640.31 g/mol
Exact Mass639.26
IUPAC Name9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C31H45N3O5S2.ClH/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;1H
InChIKeyFQTUOBPGBMEPSK-UHFFFAOYSA-N
XLogP5.34
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
The IUPAC name of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 56672125) is 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl.
What is the InChIKey of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is FQTUOBPGBMEPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S2.ClH/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;1H.
What are the key properties of 9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-(cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 640.31 g/mol, XLogP of 5.34, 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;hydrochloride is sourced from PubChem (CID 56672125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).