4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C38H47ClN6O7S2 — CID 171768977

About 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 171768977) has the molecular formula C38H47ClN6O7S2 and a molecular weight of 799.42 g/mol. Its IUPAC name is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 171768977
• Molecular Formula: C38H47ClN6O7S2
• Molecular Weight: 799.42 g/mol
• Exact Mass: 798.26
• IUPAC Name: 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CS(=O)(=O)N1CCC2(CC1)CC(CNc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN([C@@H]5CCCCc6c(Cl)cccc65)CC4)cc3)cc1[N+](=O)[O-])C2
• InChI: InChI=1S/C38H47ClN6O7S2/c1-53(49,50)44-17-15-38(16-18-44)24-27(25-38)26-40-34-14-13-30(23-36(34)45(47)48)54(51,52)41-37(46)28-9-11-29(12-10-28)42-19-21-43(22-20-42)35-8-3-2-5-31-32(35)6-4-7-33(31)39/h4,6-7,9-14,23,27,35,40H,2-3,5,8,15-22,24-26H2,1H3,(H,41,46)/t35-/m1/s1
• InChIKey: MGSQCSPVSICHOM-PGUFJCEWSA-N
• XLogP: 5.82
• TPSA: 162.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 171768977) is 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CS(=O)(=O)N1CCC2(CC1)CC(CNc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN([C@@H]5CCCCc6c(Cl)cccc65)CC4)cc3)cc1[N+](=O)[O-])C2.

What is the InChIKey of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is MGSQCSPVSICHOM-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H47ClN6O7S2/c1-53(49,50)44-17-15-38(16-18-44)24-27(25-38)26-40-34-14-13-30(23-36(34)45(47)48)54(51,52)41-37(46)28-9-11-29(12-10-28)42-19-21-43(22-20-42)35-8-3-2-5-31-32(35)6-4-7-33(31)39/h4,6-7,9-14,23,27,35,40H,2-3,5,8,15-22,24-26H2,1H3,(H,41,46)/t35-/m1/s1.

What are the key properties of 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 799.42 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]-N-[4-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 171768977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).