2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C24H21BrN4O3S — CID 58382511

IUPAC2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(Br)n23)cc1
InChIInChI=1S/C24H21BrN4O3S/c1-15-4-10-18(11-5-15)33(31,32)28-13-12-19-22(28)26-14-20-21(27-23(25)29(19)20)16-6-8-17(9-7-16)24(2,3)30/h4-14,30H,1-3H3
InChIKeyACEROBKSSKNDLM-UHFFFAOYSA-N
MW525.43 g/mol
LogP4.89
Rot. Bonds4

About 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 58382511) has the molecular formula C24H21BrN4O3S and a molecular weight of 525.43 g/mol. Its IUPAC name is 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID58382511
Molecular FormulaC24H21BrN4O3S
Molecular Weight525.43 g/mol
Exact Mass524.05
IUPAC Name2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(Br)n23)cc1
InChIInChI=1S/C24H21BrN4O3S/c1-15-4-10-18(11-5-15)33(31,32)28-13-12-19-22(28)26-14-20-21(27-23(25)29(19)20)16-6-8-17(9-7-16)24(2,3)30/h4-14,30H,1-3H3
InChIKeyACEROBKSSKNDLM-UHFFFAOYSA-N
XLogP4.89
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 58382511) is 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(Br)n23)cc1.
What is the InChIKey of 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is ACEROBKSSKNDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O3S/c1-15-4-10-18(11-5-15)33(31,32)28-13-12-19-22(28)26-14-20-21(27-23(25)29(19)20)16-6-8-17(9-7-16)24(2,3)30/h4-14,30H,1-3H3.
What are the key properties of 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 525.43 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58382511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).