N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide

C29H38ClN5O2S — CID 164625440

About N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide

N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide (PubChem CID 164625440) has the molecular formula C29H38ClN5O2S and a molecular weight of 556.18 g/mol. Its IUPAC name is N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide
• PubChem CID: 164625440
• Molecular Formula: C29H38ClN5O2S
• Molecular Weight: 556.18 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide
• SMILES: CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNS(=O)(=O)c4cn[nH]c4)c3C(C1)C2
• InChI: InChI=1S/C29H38ClN5O2S/c1-20-13-21-15-22(14-20)28-27(16-21)35-26-17-23(30)9-10-25(26)29(28)31-11-7-5-3-2-4-6-8-12-34-38(36,37)24-18-32-33-19-24/h9-10,13,17-19,21-22,34H,2-8,11-12,14-16H2,1H3,(H,31,35)(H,32,33)
• InChIKey: XVFMIEFXOOYHGW-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.18
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide?

The IUPAC name of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide (CID 164625440) is N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide.

What is the SMILES notation for N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide?

The canonical SMILES for N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide is CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNS(=O)(=O)c4cn[nH]c4)c3C(C1)C2.

What is the InChIKey of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide?

The InChIKey is XVFMIEFXOOYHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O2S/c1-20-13-21-15-22(14-20)28-27(16-21)35-26-17-23(30)9-10-25(26)29(28)31-11-7-5-3-2-4-6-8-12-34-38(36,37)24-18-32-33-19-24/h9-10,13,17-19,21-22,34H,2-8,11-12,14-16H2,1H3,(H,31,35)(H,32,33).

What are the key properties of N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide?

N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 556.18 g/mol, XLogP of 6.73, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]nonyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 164625440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).