2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol

C25H24N4O3S — CID 67362719

IUPAC2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C(C)(C)O)cc3)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C25H24N4O3S/c1-16-5-11-20(12-6-16)33(31,32)29-22(17-7-9-19(10-8-17)25(2,3)30)13-21-23-18(14-26-24(21)29)15-27-28(23)4/h5-15,30H,1-4H3
InChIKeySPZBJJBKBOQYKW-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.36
Rot. Bonds4

About 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol

2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol (PubChem CID 67362719) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol
PubChem CID67362719
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2c(-c3ccc(C(C)(C)O)cc3)cc3c4c(cnc32)cnn4C)cc1
InChIInChI=1S/C25H24N4O3S/c1-16-5-11-20(12-6-16)33(31,32)29-22(17-7-9-19(10-8-17)25(2,3)30)13-21-23-18(14-26-24(21)29)15-27-28(23)4/h5-15,30H,1-4H3
InChIKeySPZBJJBKBOQYKW-UHFFFAOYSA-N
XLogP4.36
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol (CID 67362719) is 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol is Cc1ccc(S(=O)(=O)n2c(-c3ccc(C(C)(C)O)cc3)cc3c4c(cnc32)cnn4C)cc1.
What is the InChIKey of 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol?
The InChIKey is SPZBJJBKBOQYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-5-11-20(12-6-16)33(31,32)29-22(17-7-9-19(10-8-17)25(2,3)30)13-21-23-18(14-26-24(21)29)15-27-28(23)4/h5-15,30H,1-4H3.
What are the key properties of 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol?
2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol has a molecular weight of 460.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]propan-2-ol is sourced from PubChem (CID 67362719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).