N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide

C35H42N3O8PS — CID 142959609

About N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide

N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 142959609) has the molecular formula C35H42N3O8PS and a molecular weight of 695.78 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 142959609
• Molecular Formula: C35H42N3O8PS
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.24
• IUPAC Name: N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide
• SMILES: CC(C)CN(CC[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
• InChI: InChI=1S/C35H42N3O8PS/c1-28(2)24-37(22-21-32(36)23-29-13-15-33(16-14-29)38(39)40)48(42,43)35-19-17-34(18-20-35)44-27-47(41,45-25-30-9-5-3-6-10-30)46-26-31-11-7-4-8-12-31/h3-20,28,32H,21-27,36H2,1-2H3/t32-/m1/s1
• InChIKey: XJNMABSPVOAAQF-JGCGQSQUSA-N
• XLogP: 7.16
• TPSA: 151.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide (CID 142959609) is N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(OCP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.

What is the InChIKey of N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is XJNMABSPVOAAQF-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H42N3O8PS/c1-28(2)24-37(22-21-32(36)23-29-13-15-33(16-14-29)38(39)40)48(42,43)35-19-17-34(18-20-35)44-27-47(41,45-25-30-9-5-3-6-10-30)46-26-31-11-7-4-8-12-31/h3-20,28,32H,21-27,36H2,1-2H3/t32-/m1/s1.

What are the key properties of N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide?

N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 695.78 g/mol, XLogP of 7.16, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-amino-4-(4-nitrophenyl)butyl]-4-[bis(phenylmethoxy)phosphorylmethoxy]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 142959609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).