N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

C23H20ClN5O2S2 — CID 20901174

About N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine

N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (PubChem CID 20901174) has the molecular formula C23H20ClN5O2S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
• PubChem CID: 20901174
• Molecular Formula: C23H20ClN5O2S2
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.07
• IUPAC Name: N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
• SMILES: CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(Cl)cc2)c2sccc23)cc1
• InChI: InChI=1S/C23H20ClN5O2S2/c1-14(2)16-5-9-18(10-6-16)33(30,31)23-22-26-21(25-13-15-3-7-17(24)8-4-15)20-19(11-12-32-20)29(22)28-27-23/h3-12,14H,13H2,1-2H3,(H,25,26)
• InChIKey: LZKGAPLSTMUBBH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?

The IUPAC name of N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine (CID 20901174) is N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(Cl)cc2)c2sccc23)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?

The InChIKey is LZKGAPLSTMUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2S2/c1-14(2)16-5-9-18(10-6-16)33(30,31)23-22-26-21(25-13-15-3-7-17(24)8-4-15)20-19(11-12-32-20)29(22)28-27-23/h3-12,14H,13H2,1-2H3,(H,25,26).

What are the key properties of N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine?

N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine has a molecular weight of 498.03 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-10-(4-propan-2-ylphenyl)sulfonyl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine is sourced from PubChem (CID 20901174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).