N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide

C30H24ClN5O8S — CID 99650907

About N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 99650907) has the molecular formula C30H24ClN5O8S and a molecular weight of 650.07 g/mol. Its IUPAC name is N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
• PubChem CID: 99650907
• Molecular Formula: C30H24ClN5O8S
• Molecular Weight: 650.07 g/mol
• Exact Mass: 649.10
• IUPAC Name: N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@H](c3ccccc3Cl)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C30H24ClN5O8S/c1-19-11-13-24(14-12-19)45(43,44)32-27(15-20-7-3-2-4-8-20)30(38)34-28(25-9-5-6-10-26(25)31)33(34)29(37)21-16-22(35(39)40)18-23(17-21)36(41)42/h2-14,16-18,27-28,32H,15H2,1H3/t27-,28+,33?,34?/m0/s1
• InChIKey: FONOFPPMMCHDKW-IOMRGGENSA-N
• XLogP: 4.95
• TPSA: 172.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.07
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide (CID 99650907) is N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@H](c3ccccc3Cl)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?

The InChIKey is FONOFPPMMCHDKW-IOMRGGENSA-N. The full InChI is InChI=1S/C30H24ClN5O8S/c1-19-11-13-24(14-12-19)45(43,44)32-27(15-20-7-3-2-4-8-20)30(38)34-28(25-9-5-6-10-26(25)31)33(34)29(37)21-16-22(35(39)40)18-23(17-21)36(41)42/h2-14,16-18,27-28,32H,15H2,1H3/t27-,28+,33?,34?/m0/s1.

What are the key properties of N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide?

N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 650.07 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3R)-3-(2-chlorophenyl)-2-(3,5-dinitrobenzoyl)diaziridin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 99650907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).