About 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide
4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide (PubChem CID 165380435) has the molecular formula C27H27ClN6O2S
and a molecular weight of 535.07 g/mol. Its IUPAC name is 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide |
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| PubChem CID | 165380435 |
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| Molecular Formula | C27H27ClN6O2S |
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| Molecular Weight | 535.07 g/mol |
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| Exact Mass | 534.16 |
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| IUPAC Name | 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide |
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| SMILES | [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(S(=O)(=O)NC4(C)CCC4)cc3)c2)c2ccc(Cl)cc21 |
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| InChI | InChI=1S/C27H27ClN6O2S/c1-27(13-4-14-27)32-37(35,36)22-10-7-18(8-11-22)19-5-3-6-21(15-19)33(2)25-23-12-9-20(28)16-24(23)34(17-29)26(30)31-25/h3,5-12,15-17,29-30,32H,4,13-14H2,1-2H3/b29-17+,30-26+ |
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| InChIKey | SNJJBDJKOFNLPZ-OVDJDNJVSA-N |
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| XLogP | 5.28 |
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| TPSA | 114.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 535.07 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
The IUPAC name of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide (CID 165380435) is 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide is [H]/N=C/n1/c(=N/[H])nc(N(C)c2cccc(-c3ccc(S(=O)(=O)NC4(C)CCC4)cc3)c2)c2ccc(Cl)cc21.
What is the InChIKey of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
The InChIKey is SNJJBDJKOFNLPZ-OVDJDNJVSA-N. The full InChI is InChI=1S/C27H27ClN6O2S/c1-27(13-4-14-27)32-37(35,36)22-10-7-18(8-11-22)19-5-3-6-21(15-19)33(2)25-23-12-9-20(28)16-24(23)34(17-29)26(30)31-25/h3,5-12,15-17,29-30,32H,4,13-14H2,1-2H3/b29-17+,30-26+.
What are the key properties of 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide?
4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide has a molecular weight of 535.07 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7-chloro-2-imino-1-methanimidoylquinazolin-4-yl)-methylamino]phenyl]-N-(1-methylcyclobutyl)benzenesulfonamide is sourced from PubChem (CID 165380435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).