1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane

C29H35N3O4S2 — CID 18323613

IUPAC1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C29H35N3O4S2/c1-24-10-14-28(15-11-24)37(33,34)31-19-7-18-30(22-27-8-5-4-6-9-27)23-32(21-26(3)20-31)38(35,36)29-16-12-25(2)13-17-29/h4-6,8-17H,3,7,18-23H2,1-2H3
InChIKeyFQRVUHNUIAEISZ-UHFFFAOYSA-N
MW553.75 g/mol
LogP4.40
Rot. Bonds6

About 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane

1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane (PubChem CID 18323613) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane.

Molecular Properties

Compound Name1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
PubChem CID18323613
Molecular FormulaC29H35N3O4S2
Molecular Weight553.75 g/mol
Exact Mass553.21
IUPAC Name1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C29H35N3O4S2/c1-24-10-14-28(15-11-24)37(33,34)31-19-7-18-30(22-27-8-5-4-6-9-27)23-32(21-26(3)20-31)38(35,36)29-16-12-25(2)13-17-29/h4-6,8-17H,3,7,18-23H2,1-2H3
InChIKeyFQRVUHNUIAEISZ-UHFFFAOYSA-N
XLogP4.40
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 54.40
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-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 43816589
[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 127029735
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
CID 43816588
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
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-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane?
The IUPAC name of 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane (CID 18323613) is 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane.
What is the SMILES notation for 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane?
The canonical SMILES for 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane?
The InChIKey is FQRVUHNUIAEISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-24-10-14-28(15-11-24)37(33,34)31-19-7-18-30(22-27-8-5-4-6-9-27)23-32(21-26(3)20-31)38(35,36)29-16-12-25(2)13-17-29/h4-6,8-17H,3,7,18-23H2,1-2H3.
What are the key properties of 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane?
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane has a molecular weight of 553.75 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane is sourced from PubChem (CID 18323613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).