2-[4-[12-[2-(hydroxymethyl)phenyl]-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

C31H28N4O4S — CID 58382417

About 2-[4-[12-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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 58382417) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[4-[12-[2-(hydroxymethyl)phenyl]-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 Name: 2-[4-[12-[2-(hydroxymethyl)phenyl]-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: 58382417
• Molecular Formula: C31H28N4O4S
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.18
• IUPAC Name: 2-[4-[12-[2-(hydroxymethyl)phenyl]-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
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CO)n23)cc1
• InChI: InChI=1S/C31H28N4O4S/c1-20-8-14-24(15-9-20)40(38,39)34-17-16-26-30(34)32-18-27-28(21-10-12-23(13-11-21)31(2,3)37)33-29(35(26)27)25-7-5-4-6-22(25)19-36/h4-18,36-37H,19H2,1-3H3
• InChIKey: BUIDMLIPHACLNC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 109.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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 58382417) is 2-[4-[12-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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(-c4ccccc4CO)n23)cc1.

What is the InChIKey of 2-[4-[12-[2-(hydroxymethyl)phenyl]-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 BUIDMLIPHACLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-20-8-14-24(15-9-20)40(38,39)34-17-16-26-30(34)32-18-27-28(21-10-12-23(13-11-21)31(2,3)37)33-29(35(26)27)25-7-5-4-6-22(25)19-36/h4-18,36-37H,19H2,1-3H3.

What are the key properties of 2-[4-[12-[2-(hydroxymethyl)phenyl]-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-[2-(hydroxymethyl)phenyl]-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 552.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-[2-(hydroxymethyl)phenyl]-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 58382417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).