(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C27H28Cl2N4O6S — CID 100699622

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100699622) has the molecular formula C27H28Cl2N4O6S and a molecular weight of 607.52 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100699622
• Molecular Formula: C27H28Cl2N4O6S
• Molecular Weight: 607.52 g/mol
• Exact Mass: 606.11
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H28Cl2N4O6S/c1-18(2)30-27(35)19(3)31(16-20-9-14-24(28)25(29)15-20)26(34)17-32(21-10-12-22(13-11-21)33(36)37)40(38,39)23-7-5-4-6-8-23/h4-15,18-19H,16-17H2,1-3H3,(H,30,35)/t19-/m1/s1
• InChIKey: GQCMCXAQXDWWHW-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100699622) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is GQCMCXAQXDWWHW-LJQANCHMSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6S/c1-18(2)30-27(35)19(3)31(16-20-9-14-24(28)25(29)15-20)26(34)17-32(21-10-12-22(13-11-21)33(36)37)40(38,39)23-7-5-4-6-8-23/h4-15,18-19H,16-17H2,1-3H3,(H,30,35)/t19-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 607.52 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100699622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).