2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol

C27H28N4O3S — CID 67361046

IUPAC2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol
SMILESCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4ccc(C(C)(C)O)cc4)nn(C)c3c12
InChIInChI=1S/C27H28N4O3S/c1-6-18-16-31(35(33,34)21-13-7-17(2)8-14-21)26-23(18)25-22(15-28-26)24(29-30(25)5)19-9-11-20(12-10-19)27(3,4)32/h7-16,32H,6H2,1-5H3
InChIKeyRBIIQXXIKWDMHX-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.93
Rot. Bonds5

About 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol

2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol (PubChem CID 67361046) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol
PubChem CID67361046
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol
SMILESCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4ccc(C(C)(C)O)cc4)nn(C)c3c12
InChIInChI=1S/C27H28N4O3S/c1-6-18-16-31(35(33,34)21-13-7-17(2)8-14-21)26-23(18)25-22(15-28-26)24(29-30(25)5)19-9-11-20(12-10-19)27(3,4)32/h7-16,32H,6H2,1-5H3
InChIKeyRBIIQXXIKWDMHX-UHFFFAOYSA-N
XLogP4.93
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol (CID 67361046) is 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol is CCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4ccc(C(C)(C)O)cc4)nn(C)c3c12.
What is the InChIKey of 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol?
The InChIKey is RBIIQXXIKWDMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-6-18-16-31(35(33,34)21-13-7-17(2)8-14-21)26-23(18)25-22(15-28-26)24(29-30(25)5)19-9-11-20(12-10-19)27(3,4)32/h7-16,32H,6H2,1-5H3.
What are the key properties of 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol?
2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol has a molecular weight of 488.61 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-ethyl-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 67361046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).