4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C36H45N5O7S2 — CID 22730841

About 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730841) has the molecular formula C36H45N5O7S2 and a molecular weight of 723.92 g/mol. Its IUPAC name is 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 22730841
• Molecular Formula: C36H45N5O7S2
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.28
• IUPAC Name: 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: O=C(CO)NCCCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CCCC4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C36H45N5O7S2/c42-25-34(43)37-21-7-4-8-28(26-49-30-9-2-1-3-10-30)38-32-16-15-31(24-33(32)41(45)46)50(47,48)39-35(44)27-11-13-29(14-12-27)40-22-19-36(20-23-40)17-5-6-18-36/h1-3,9-16,24,28,38,42H,4-8,17-23,25-26H2,(H,37,43)(H,39,44)
• InChIKey: VADJDZKDSJGOAE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 170.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 22730841) is 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is O=C(CO)NCCCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC4(CCCC4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is VADJDZKDSJGOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O7S2/c42-25-34(43)37-21-7-4-8-28(26-49-30-9-2-1-3-10-30)38-32-16-15-31(24-33(32)41(45)46)50(47,48)39-35(44)27-11-13-29(14-12-27)40-22-19-36(20-23-40)17-5-6-18-36/h1-3,9-16,24,28,38,42H,4-8,17-23,25-26H2,(H,37,43)(H,39,44).

What are the key properties of 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 723.92 g/mol, XLogP of 5.73, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).