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

C32H48ClN3O5S2 — CID 127029716

IUPAC9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)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(OCC)cc2)C1.Cl
InChIInChI=1S/C32H47N3O5S2.ClH/c1-4-40-30-14-18-32(19-15-30)42(38,39)35-23-9-21-33(26-29-10-6-5-7-11-29)20-8-22-34(24-28(3)25-35)41(36,37)31-16-12-27(2)13-17-31;/h12-19,29H,3-11,20-26H2,1-2H3;1H
InChIKeyXFMOUAOOTOAXCY-UHFFFAOYSA-N
MW654.34 g/mol
LogP5.73
Rot. Bonds8

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

9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 127029716) has the molecular formula C32H48ClN3O5S2 and a molecular weight of 654.34 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID127029716
Molecular FormulaC32H48ClN3O5S2
Molecular Weight654.34 g/mol
Exact Mass653.27
IUPAC Name9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)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(OCC)cc2)C1.Cl
InChIInChI=1S/C32H47N3O5S2.ClH/c1-4-40-30-14-18-32(19-15-30)42(38,39)35-23-9-21-33(26-29-10-6-5-7-11-29)20-8-22-34(24-28(3)25-35)41(36,37)31-16-12-27(2)13-17-31;/h12-19,29H,3-11,20-26H2,1-2H3;1H
InChIKeyXFMOUAOOTOAXCY-UHFFFAOYSA-N
XLogP5.73
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-Benzyl-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylene-1,5,9-triazacyclododecane
CID 11671693
(E)-1-(4-methoxyphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193005
(E)-1-(4-methoxyphenylsulfonyl)-5-phenyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193144
9-(Cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane
CID 52914957
4-Methyl-1-[1-(4-phenylmethoxyphenyl)sulfonylpiperidin-4-yl]piperidine
CID 146628088
4-Methyl-1-[1-(4-propoxyphenyl)sulfonylpiperidin-4-yl]piperidine
CID 146666610
1,5-Bis[(4-methoxyphenyl)sulfonyl]-9-(3-methylbutyl)-3-methylidene-1,5,9-triazacyclododecane
CID 11628580
9-(Cyclohexylmethyl)-1,5-bis[(4-methoxyphenyl)sulfonyl]-3-methylidene-1,5,9-triazacyclododecane;hydrochloride
CID 53466267
9-(Cyclohexylmethyl)-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 56672125
9-Benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride
CID 56682172
N-benzyl-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 71623176
N-benzyl-N-[(4-ethoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 71623177

Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 127029716) is 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)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(OCC)cc2)C1.Cl.
What is the InChIKey of 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is XFMOUAOOTOAXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5S2.ClH/c1-4-40-30-14-18-32(19-15-30)42(38,39)35-23-9-21-33(26-29-10-6-5-7-11-29)20-8-22-34(24-28(3)25-35)41(36,37)31-16-12-27(2)13-17-31;/h12-19,29H,3-11,20-26H2,1-2H3;1H.
What are the key properties of 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 654.34 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-1-(4-ethoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 127029716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).