10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C24H22N4O3S — CID 162432545

IUPAC10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC(C)n1c(=O)n(C)c2cnc3c(c(-c4ccccc4)cn3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C24H22N4O3S/c1-16(2)28-22-20(26(3)24(28)29)14-25-23-21(22)19(17-10-6-4-7-11-17)15-27(23)32(30,31)18-12-8-5-9-13-18/h4-16H,1-3H3
InChIKeyAWXFIPPZHFOCQX-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.17
Rot. Bonds4

About 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 162432545) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID162432545
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCC(C)n1c(=O)n(C)c2cnc3c(c(-c4ccccc4)cn3S(=O)(=O)c3ccccc3)c21
InChIInChI=1S/C24H22N4O3S/c1-16(2)28-22-20(26(3)24(28)29)14-25-23-21(22)19(17-10-6-4-7-11-17)15-27(23)32(30,31)18-12-8-5-9-13-18/h4-16H,1-3H3
InChIKeyAWXFIPPZHFOCQX-UHFFFAOYSA-N
XLogP4.17
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 162432545) is 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CC(C)n1c(=O)n(C)c2cnc3c(c(-c4ccccc4)cn3S(=O)(=O)c3ccccc3)c21.
What is the InChIKey of 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is AWXFIPPZHFOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-16(2)28-22-20(26(3)24(28)29)14-25-23-21(22)19(17-10-6-4-7-11-17)15-27(23)32(30,31)18-12-8-5-9-13-18/h4-16H,1-3H3.
What are the key properties of 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 446.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-5-methyl-12-phenyl-3-propan-2-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 162432545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).