1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride

C30H38ClN3O4S2 — CID 127031827

IUPAC1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccccc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C30H37N3O4S2.ClH/c1-26-15-17-30(18-16-26)39(36,37)33-22-10-20-31(25-28-11-5-3-6-12-28)19-9-21-32(23-27(2)24-33)38(34,35)29-13-7-4-8-14-29;/h3-8,11-18H,2,9-10,19-25H2,1H3;1H
InChIKeyYIHFYLABUZQAJD-UHFFFAOYSA-N
MW604.24 g/mol
LogP4.95
Rot. Bonds6

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

1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (PubChem CID 127031827) has the molecular formula C30H38ClN3O4S2 and a molecular weight of 604.24 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
PubChem CID127031827
Molecular FormulaC30H38ClN3O4S2
Molecular Weight604.24 g/mol
Exact Mass603.20
IUPAC Name1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccccc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIInChI=1S/C30H37N3O4S2.ClH/c1-26-15-17-30(18-16-26)39(36,37)33-22-10-20-31(25-28-11-5-3-6-12-28)19-9-21-32(23-27(2)24-33)38(34,35)29-13-7-4-8-14-29;/h3-8,11-18H,2,9-10,19-25H2,1H3;1H
InChIKeyYIHFYLABUZQAJD-UHFFFAOYSA-N
XLogP4.95
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.24
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 127029735
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 43816589
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
CID 43816588
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine
CID 135036195

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride (CID 127031827) is 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is C=C1CN(S(=O)(=O)c2ccccc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl.
What is the InChIKey of 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
The InChIKey is YIHFYLABUZQAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S2.ClH/c1-26-15-17-30(18-16-26)39(36,37)33-22-10-20-31(25-28-11-5-3-6-12-28)19-9-21-32(23-27(2)24-33)38(34,35)29-13-7-4-8-14-29;/h3-8,11-18H,2,9-10,19-25H2,1H3;1H.
What are the key properties of 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride?
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride has a molecular weight of 604.24 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride is sourced from PubChem (CID 127031827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).