1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine

C21H25N5O2S — CID 135036195

IUPAC1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine
SMILESCc1ccc(S(=O)(=O)N2CCCNCc3c(nnn3Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H25N5O2S/c1-17-8-10-19(11-9-17)29(27,28)25-13-5-12-22-14-21-20(16-25)23-24-26(21)15-18-6-3-2-4-7-18/h2-4,6-11,22H,5,12-16H2,1H3
InChIKeyGYWWPSAYZALZHE-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.32
Rot. Bonds4

About 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine

1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine (PubChem CID 135036195) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine.

Molecular Properties

Compound Name1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine
PubChem CID135036195
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine
SMILESCc1ccc(S(=O)(=O)N2CCCNCc3c(nnn3Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H25N5O2S/c1-17-8-10-19(11-9-17)29(27,28)25-13-5-12-22-14-21-20(16-25)23-24-26(21)15-18-6-3-2-4-7-18/h2-4,6-11,22H,5,12-16H2,1H3
InChIKeyGYWWPSAYZALZHE-UHFFFAOYSA-N
XLogP2.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine with MolForge

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Related Compounds

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
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
CID 10984666
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 43816589
5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine?
The IUPAC name of 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine (CID 135036195) is 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine.
What is the SMILES notation for 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine?
The canonical SMILES for 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine is Cc1ccc(S(=O)(=O)N2CCCNCc3c(nnn3Cc3ccccc3)C2)cc1.
What is the InChIKey of 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine?
The InChIKey is GYWWPSAYZALZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-17-8-10-19(11-9-17)29(27,28)25-13-5-12-22-14-21-20(16-25)23-24-26(21)15-18-6-3-2-4-7-18/h2-4,6-11,22H,5,12-16H2,1H3.
What are the key properties of 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine?
1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine has a molecular weight of 411.53 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methylphenyl)sulfonyl-4,6,7,8,9,10-hexahydrotriazolo[4,5-g][1,5]diazonine is sourced from PubChem (CID 135036195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).