5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide

C22H18Cl2N4O5S2 — CID 142210738

About 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide

5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide (PubChem CID 142210738) has the molecular formula C22H18Cl2N4O5S2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide
• PubChem CID: 142210738
• Molecular Formula: C22H18Cl2N4O5S2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 552.01
• IUPAC Name: 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide
• SMILES: CNc1ccc2c(=O)c(-c3ccc(NC(O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(=O)[nH]c2c1
• InChI: InChI=1S/C22H18Cl2N4O5S2/c1-25-11-2-5-14-17(9-11)27-19(29)10-15(21(14)30)13-4-3-12(8-16(13)23)26-22(31)28-35(32,33)20-7-6-18(24)34-20/h2-10,22,25-26,28,31H,1H3,(H,27,29)
• InChIKey: BXXSOLQURJSYRY-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 140.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide?

The IUPAC name of 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide (CID 142210738) is 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide is CNc1ccc2c(=O)c(-c3ccc(NC(O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(=O)[nH]c2c1.

What is the InChIKey of 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide?

The InChIKey is BXXSOLQURJSYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5S2/c1-25-11-2-5-14-17(9-11)27-19(29)10-15(21(14)30)13-4-3-12(8-16(13)23)26-22(31)28-35(32,33)20-7-6-18(24)34-20/h2-10,22,25-26,28,31H,1H3,(H,27,29).

What are the key properties of 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide?

5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide has a molecular weight of 553.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 142210738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).