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

C31H42ClN3O6S2 — CID 56682172

IUPAC9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl.O
InChIInChI=1S/C31H39N3O5S2.ClH.H2O/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;;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H;1H2
InChIKeyUVUTWAQVFVNRPO-UHFFFAOYSA-N
MW652.28 g/mol
LogP4.13
Rot. Bonds7

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

9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride (PubChem CID 56682172) has the molecular formula C31H42ClN3O6S2 and a molecular weight of 652.28 g/mol. Its IUPAC name is 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride.

Molecular Properties

Compound Name9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride
PubChem CID56682172
Molecular FormulaC31H42ClN3O6S2
Molecular Weight652.28 g/mol
Exact Mass651.22
IUPAC Name9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl.O
InChIInChI=1S/C31H39N3O5S2.ClH.H2O/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;;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H;1H2
InChIKeyUVUTWAQVFVNRPO-UHFFFAOYSA-N
XLogP4.13
TPSA118.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.28
LogP ≤ 54.13
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

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
4-Cyclohexyl-1-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-2-methyl-piperazine
CID 15463387
(2R)-4-cyclohexyl-1-[(1R)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
CID 15463388
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-piperazine
CID 44312451
4-Cyclohexyl-1-[4-(4-methoxy-benzenesulfonyl)-benzyl]-2-methyl-piperazine
CID 44378810
1-Cyclohexyl-4-{1-[4-(4-methoxy-benzenesulfonyl)-phenyl]-ethyl}-2-methyl-piperazine
CID 44378811
(2R)-1-cyclohexyl-4-[(1R)-1-[4-(4-methoxyphenyl)sulfonylphenyl]ethyl]-2-methylpiperazine
CID 44378846
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
N,N-dibenzyl-2,5-dimethoxybenzenesulfonamide
CID 1339330
3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid
CID 2443717
(E)-1-(4-methoxyphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193005

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride?
The IUPAC name of 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride (CID 56682172) is 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride.
What is the SMILES notation for 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride?
The canonical SMILES for 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(OC)cc2)C1.Cl.O.
What is the InChIKey of 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride?
The InChIKey is UVUTWAQVFVNRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S2.ClH.H2O/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;;/h4-6,9-18H,2,7-8,19-25H2,1,3H3;1H;1H2.
What are the key properties of 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride?
9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride has a molecular weight of 652.28 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-(4-methoxyphenyl)sulfonyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrate;hydrochloride is sourced from PubChem (CID 56682172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).