5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine

C36H50N4O4S2 — CID 11498413

IUPAC5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)C1
InChIInChI=1S/C36H50N4O4S2/c1-29-18-20-32(21-19-29)45(41,42)39-24-10-22-38(28-31-12-6-5-7-13-31)23-11-25-40(27-30(2)26-39)46(43,44)36-17-9-14-33-34(36)15-8-16-35(33)37(3)4/h8-9,14-21,31H,2,5-7,10-13,22-28H2,1,3-4H3
InChIKeyJRUAAIQOAHSRCP-UHFFFAOYSA-N
MW666.95 g/mol
LogP6.13
Rot. Bonds7

About 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine

5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine (PubChem CID 11498413) has the molecular formula C36H50N4O4S2 and a molecular weight of 666.95 g/mol. Its IUPAC name is 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine.

Molecular Properties

Compound Name5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
PubChem CID11498413
Molecular FormulaC36H50N4O4S2
Molecular Weight666.95 g/mol
Exact Mass666.33
IUPAC Name5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)C1
InChIInChI=1S/C36H50N4O4S2/c1-29-18-20-32(21-19-29)45(41,42)39-24-10-22-38(28-31-12-6-5-7-13-31)23-11-25-40(27-30(2)26-39)46(43,44)36-17-9-14-33-34(36)15-8-16-35(33)37(3)4/h8-9,14-21,31H,2,5-7,10-13,22-28H2,1,3-4H3
InChIKeyJRUAAIQOAHSRCP-UHFFFAOYSA-N
XLogP6.13
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-[[9-(cyclohexylmethyl)-3-methylidene-5-piperidin-1-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139491069
4-[[9-(cyclohexylmethyl)-5-(4-methoxyphenyl)sulfonyl-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline;hydrochloride
CID 166635374
4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492943
4-[[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492966
4-[[5-[[4-(2-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-9-(cyclohexylmethyl)-3-methylidene-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
CID 139492971
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
N,N-dimethyl-5-(4-nitrosopiperazin-1-yl)sulfonylnaphthalen-1-amine
CID 10383124
(2R)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 6921745
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
CID 123787937

Frequently Asked Questions

What is the IUPAC name of 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?
The IUPAC name of 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine (CID 11498413) is 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine.
What is the SMILES notation for 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?
The canonical SMILES for 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)C1.
What is the InChIKey of 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?
The InChIKey is JRUAAIQOAHSRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O4S2/c1-29-18-20-32(21-19-29)45(41,42)39-24-10-22-38(28-31-12-6-5-7-13-31)23-11-25-40(27-30(2)26-39)46(43,44)36-17-9-14-33-34(36)15-8-16-35(33)37(3)4/h8-9,14-21,31H,2,5-7,10-13,22-28H2,1,3-4H3.
What are the key properties of 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine?
5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine has a molecular weight of 666.95 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylnaphthalen-1-amine is sourced from PubChem (CID 11498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).