1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide

C26H27ClN4O8S2 — CID 43897997

About 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide

1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide (PubChem CID 43897997) has the molecular formula C26H27ClN4O8S2 and a molecular weight of 623.11 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
• PubChem CID: 43897997
• Molecular Formula: C26H27ClN4O8S2
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.10
• IUPAC Name: 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
• SMILES: COc1ccc(Cl)cc1N(CC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H27ClN4O8S2/c1-17-5-7-21(15-23(17)31(33)34)41(37,38)30(24-14-19(27)6-10-25(24)39-4)16-26(32)29-12-11-18-13-20(8-9-22(18)29)40(35,36)28(2)3/h5-10,13-15H,11-12,16H2,1-4H3
• InChIKey: YHNZPQGJTXSTRF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 147.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?

The IUPAC name of 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide (CID 43897997) is 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide.

What is the SMILES notation for 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?

The canonical SMILES for 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide is COc1ccc(Cl)cc1N(CC(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?

The InChIKey is YHNZPQGJTXSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O8S2/c1-17-5-7-21(15-23(17)31(33)34)41(37,38)30(24-14-19(27)6-10-25(24)39-4)16-26(32)29-12-11-18-13-20(8-9-22(18)29)40(35,36)28(2)3/h5-10,13-15H,11-12,16H2,1-4H3.

What are the key properties of 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide?

1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide has a molecular weight of 623.11 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide is sourced from PubChem (CID 43897997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).