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 |
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| PubChem CID | 142210738 |
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| Molecular Formula | C22H18Cl2N4O5S2 |
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| Molecular Weight | 553.45 g/mol |
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| Exact Mass | 552.01 |
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| IUPAC Name | 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide |
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| SMILES | CNc1ccc2c(=O)c(-c3ccc(NC(O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)cc(=O)[nH]c2c1 |
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| 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) |
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| InChIKey | BXXSOLQURJSYRY-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 140.39 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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Analyze 5-chloro-N-[[3-chloro-4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]anilino]-hydroxymethyl]thiophene-2-sulfonamide with MolForge
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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).