5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide

C17H22N2O2S — CID 142036849

IUPAC5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide
SMILESCNC1(C)C=CC=C(S(=O)(=O)NC2=CC=CC(C)C=C2)C=C1
InChIInChI=1S/C17H22N2O2S/c1-14-6-4-7-15(10-9-14)19-22(20,21)16-8-5-12-17(2,18-3)13-11-16/h4-14,18-19H,1-3H3
InChIKeyXFILBOKBSMZTCX-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.54
Rot. Bonds4

About 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide

5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide (PubChem CID 142036849) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide.

Molecular Properties

Compound Name5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide
PubChem CID142036849
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide
SMILESCNC1(C)C=CC=C(S(=O)(=O)NC2=CC=CC(C)C=C2)C=C1
InChIInChI=1S/C17H22N2O2S/c1-14-6-4-7-15(10-9-14)19-22(20,21)16-8-5-12-17(2,18-3)13-11-16/h4-14,18-19H,1-3H3
InChIKeyXFILBOKBSMZTCX-UHFFFAOYSA-N
XLogP2.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide?
The IUPAC name of 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide (CID 142036849) is 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide.
What is the SMILES notation for 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide?
The canonical SMILES for 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide is CNC1(C)C=CC=C(S(=O)(=O)NC2=CC=CC(C)C=C2)C=C1.
What is the InChIKey of 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide?
The InChIKey is XFILBOKBSMZTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-14-6-4-7-15(10-9-14)19-22(20,21)16-8-5-12-17(2,18-3)13-11-16/h4-14,18-19H,1-3H3.
What are the key properties of 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide?
5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(methylamino)-N-(5-methylcyclohepta-1,3,6-trien-1-yl)cyclohepta-1,3,6-triene-1-sulfonamide is sourced from PubChem (CID 142036849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).