10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane

C21H24N4O3S — CID 177039533

IUPAC10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane
SMILESC.Cn1c(=O)n(C2CCCC2)c2c3ccn(S(=O)(=O)c4ccccc4)c3ncc21
InChIInChI=1S/C20H20N4O3S.CH4/c1-22-17-13-21-19-16(18(17)24(20(22)25)14-7-5-6-8-14)11-12-23(19)28(26,27)15-9-3-2-4-10-15;/h2-4,9-14H,5-8H2,1H3;1H4
InChIKeyUKFUIFOBGCRFTG-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.68
Rot. Bonds3

About 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane

10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane (PubChem CID 177039533) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane.

Molecular Properties

Compound Name10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane
PubChem CID177039533
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane
SMILESC.Cn1c(=O)n(C2CCCC2)c2c3ccn(S(=O)(=O)c4ccccc4)c3ncc21
InChIInChI=1S/C20H20N4O3S.CH4/c1-22-17-13-21-19-16(18(17)24(20(22)25)14-7-5-6-8-14)11-12-23(19)28(26,27)15-9-3-2-4-10-15;/h2-4,9-14H,5-8H2,1H3;1H4
InChIKeyUKFUIFOBGCRFTG-UHFFFAOYSA-N
XLogP3.68
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane?
The IUPAC name of 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane (CID 177039533) is 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane.
What is the SMILES notation for 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane?
The canonical SMILES for 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane is C.Cn1c(=O)n(C2CCCC2)c2c3ccn(S(=O)(=O)c4ccccc4)c3ncc21.
What is the InChIKey of 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane?
The InChIKey is UKFUIFOBGCRFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S.CH4/c1-22-17-13-21-19-16(18(17)24(20(22)25)14-7-5-6-8-14)11-12-23(19)28(26,27)15-9-3-2-4-10-15;/h2-4,9-14H,5-8H2,1H3;1H4.
What are the key properties of 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane?
10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane has a molecular weight of 412.52 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-3-cyclopentyl-5-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;methane is sourced from PubChem (CID 177039533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).