N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride

C26H32ClN5O9S — CID 18931428

About N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride

N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 18931428) has the molecular formula C26H32ClN5O9S and a molecular weight of 626.09 g/mol. Its IUPAC name is N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride
• PubChem CID: 18931428
• Molecular Formula: C26H32ClN5O9S
• Molecular Weight: 626.09 g/mol
• Exact Mass: 625.16
• IUPAC Name: N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride
• SMILES: COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
• InChI: InChI=1S/C26H31N5O9S.ClH/c1-39-22-16-23(40-2)20(29-41(37,38)18-8-6-17(7-9-18)31(35)36)15-19(22)21(32)5-3-4-12-30-13-10-26(11-14-30)24(33)27-25(34)28-26;/h6-9,15-16,29H,3-5,10-14H2,1-2H3,(H2,27,28,33,34);1H
• InChIKey: FQBOPEDURNZIDZ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 186.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.09
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride?

The IUPAC name of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride (CID 18931428) is N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride.

What is the SMILES notation for N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride?

The canonical SMILES for N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride is COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.

What is the InChIKey of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride?

The InChIKey is FQBOPEDURNZIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O9S.ClH/c1-39-22-16-23(40-2)20(29-41(37,38)18-8-6-17(7-9-18)31(35)36)15-19(22)21(32)5-3-4-12-30-13-10-26(11-14-30)24(33)27-25(34)28-26;/h6-9,15-16,29H,3-5,10-14H2,1-2H3,(H2,27,28,33,34);1H.

What are the key properties of N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride?

N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 626.09 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)pentanoyl]-2,4-dimethoxyphenyl]-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 18931428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).