About (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
(NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 46183376) has the molecular formula C27H27Cl2N7O4S
and a molecular weight of 616.53 g/mol. Its IUPAC name is (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.
Molecular Properties
| Compound Name | (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide |
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| PubChem CID | 46183376 |
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| Molecular Formula | C27H27Cl2N7O4S |
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| Molecular Weight | 616.53 g/mol |
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| Exact Mass | 615.12 |
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| IUPAC Name | (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide |
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| SMILES | CC(C)(C)N(C(=O)c1ccccc1Cl)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1 |
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| InChI | InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(25(38)21-11-7-8-12-22(21)28)35(24(37)20-9-5-4-6-10-20)41-33-16-15-32(26(33)31-36(39)40)18-19-13-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26- |
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| InChIKey | FMGNTSPJZFGUMX-ZXPTYKNPSA-N |
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| XLogP | 5.62 |
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| TPSA | 115.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.53 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide (CID 46183376) is (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is CC(C)(C)N(C(=O)c1ccccc1Cl)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1.
What is the InChIKey of (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is FMGNTSPJZFGUMX-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H27Cl2N7O4S/c1-27(2,3)34(25(38)21-11-7-8-12-22(21)28)35(24(37)20-9-5-4-6-10-20)41-33-16-15-32(26(33)31-36(39)40)18-19-13-14-23(29)30-17-19/h4-14,17H,15-16,18H2,1-3H3/b31-26-.
What are the key properties of (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide?
(NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 616.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[benzoyl-[tert-butyl-(2-chlorobenzoyl)amino]amino]sulfanyl-3-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 46183376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).