9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane

C19H31N3O4S2 — CID 503883

IUPAC9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane
SMILESC=C1CN(S(C)(=O)=O)CCCN(Cc2ccccc2)CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H31N3O4S2/c1-18-15-21(27(2,23)24)13-7-11-20(17-19-9-5-4-6-10-19)12-8-14-22(16-18)28(3,25)26/h4-6,9-10H,1,7-8,11-17H2,2-3H3
InChIKeyBPKARJMBLLNZNW-UHFFFAOYSA-N
MW429.61 g/mol
LogP1.36
Rot. Bonds4

About 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane

9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane (PubChem CID 503883) has the molecular formula C19H31N3O4S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane
PubChem CID503883
Molecular FormulaC19H31N3O4S2
Molecular Weight429.61 g/mol
Exact Mass429.18
IUPAC Name9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane
SMILESC=C1CN(S(C)(=O)=O)CCCN(Cc2ccccc2)CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C19H31N3O4S2/c1-18-15-21(27(2,23)24)13-7-11-20(17-19-9-5-4-6-10-19)12-8-14-22(16-18)28(3,25)26/h4-6,9-10H,1,7-8,11-17H2,2-3H3
InChIKeyBPKARJMBLLNZNW-UHFFFAOYSA-N
XLogP1.36
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 51.36
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-(1-Benzylpiperidin-4-yl)-4-methylsulfonylpiperazine
CID 878477
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
Ammonium, benzyltriethyl-, sulfate (2:1)
CID 29688
(5S)-2-benzyl-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3233118
2-Benzyl-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
CID 3235309
N-benzyl-N-prop-2-ynylethenesulfonamide
CID 42628496
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-methanesulfonamide
CID 44404543
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
N-benzyl-2-(butylamino)ethanesulfonamide
CID 45479989
N-(1-benzylpiperidin-4-yl)methanesulfonamide
CID 669036
4-benzyl-N,N-dimethylpiperazine-1-sulfonamide
CID 669958
Ammonium, benzyltriethyl-, thiocyanate
CID 29689

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane?
The IUPAC name of 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane (CID 503883) is 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane.
What is the SMILES notation for 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane?
The canonical SMILES for 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane is C=C1CN(S(C)(=O)=O)CCCN(Cc2ccccc2)CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane?
The InChIKey is BPKARJMBLLNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S2/c1-18-15-21(27(2,23)24)13-7-11-20(17-19-9-5-4-6-10-19)12-8-14-22(16-18)28(3,25)26/h4-6,9-10H,1,7-8,11-17H2,2-3H3.
What are the key properties of 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane?
9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane has a molecular weight of 429.61 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane is sourced from PubChem (CID 503883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).