N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C28H35N5O6S — CID 4207290

About N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 4207290) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 4207290
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O)NCC1CCCCC1
• InChI: InChI=1S/C28H35N5O6S/c34-26(29-19-22-7-3-1-4-8-22)20-30-21-32(23-9-5-2-6-10-23)28(27(30)35)15-17-31(18-16-28)40(38,39)25-13-11-24(12-14-25)33(36)37/h2,5-6,9-14,22H,1,3-4,7-8,15-21H2,(H,29,34)
• InChIKey: LFDFYYFEXGULCV-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 133.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 4207290) is N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O)NCC1CCCCC1.

What is the InChIKey of N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is LFDFYYFEXGULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c34-26(29-19-22-7-3-1-4-8-22)20-30-21-32(23-9-5-2-6-10-23)28(27(30)35)15-17-31(18-16-28)40(38,39)25-13-11-24(12-14-25)33(36)37/h2,5-6,9-14,22H,1,3-4,7-8,15-21H2,(H,29,34).

What are the key properties of N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 569.68 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-2-[8-(4-nitrophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 4207290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).