About N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 71655102) has the molecular formula C30H27N5O4S
and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
Molecular Properties
| Compound Name | N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide |
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| PubChem CID | 71655102 |
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| Molecular Formula | C30H27N5O4S |
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| Molecular Weight | 553.64 g/mol |
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| Exact Mass | 553.18 |
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| IUPAC Name | N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide |
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| SMILES | CN(C)c1cccc2c(S(=O)(=O)NCCNc3ccc4cc(-c5nc6ccccc6[nH]5)c(=O)oc4c3)cccc12 |
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| InChI | InChI=1S/C30H27N5O4S/c1-35(2)26-11-5-8-22-21(26)7-6-12-28(22)40(37,38)32-16-15-31-20-14-13-19-17-23(30(36)39-27(19)18-20)29-33-24-9-3-4-10-25(24)34-29/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,33,34) |
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| InChIKey | NKLWUVVWACYZOA-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 120.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.64 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 71655102) is N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is CN(C)c1cccc2c(S(=O)(=O)NCCNc3ccc4cc(-c5nc6ccccc6[nH]5)c(=O)oc4c3)cccc12.
What is the InChIKey of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is NKLWUVVWACYZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O4S/c1-35(2)26-11-5-8-22-21(26)7-6-12-28(22)40(37,38)32-16-15-31-20-14-13-19-17-23(30(36)39-27(19)18-20)29-33-24-9-3-4-10-25(24)34-29/h3-14,17-18,31-32H,15-16H2,1-2H3,(H,33,34).
What are the key properties of N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 553.64 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 71655102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).