N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide

C23H25N5O4S — CID 123189665

About N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide

N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide (PubChem CID 123189665) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide.

Molecular Properties

• Compound Name: N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide
• PubChem CID: 123189665
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide
• SMILES: O=CNC1CCC(n2c(CCO)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
• InChI: InChI=1S/C23H25N5O4S/c29-13-11-21-26-20-14-24-23-19(10-12-27(23)33(31,32)18-4-2-1-3-5-18)22(20)28(21)17-8-6-16(7-9-17)25-15-30/h1-5,10,12,14-17,29H,6-9,11,13H2,(H,25,30)
• InChIKey: CDPUGWFEKFYLQT-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 119.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide?

The IUPAC name of N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide (CID 123189665) is N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide.

What is the SMILES notation for N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide?

The canonical SMILES for N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide is O=CNC1CCC(n2c(CCO)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.

What is the InChIKey of N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide?

The InChIKey is CDPUGWFEKFYLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c29-13-11-21-26-20-14-24-23-19(10-12-27(23)33(31,32)18-4-2-1-3-5-18)22(20)28(21)17-8-6-16(7-9-17)25-15-30/h1-5,10,12,14-17,29H,6-9,11,13H2,(H,25,30).

What are the key properties of N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide?

N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide has a molecular weight of 467.55 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide is sourced from PubChem (CID 123189665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).