About 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide
4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (PubChem CID 11642154) has the molecular formula C23H28ClN5O5S
and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.
Molecular Properties
| Compound Name | 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide |
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| PubChem CID | 11642154 |
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| Molecular Formula | C23H28ClN5O5S |
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| Molecular Weight | 522.03 g/mol |
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| Exact Mass | 521.15 |
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| IUPAC Name | 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide |
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| SMILES | CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 |
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| InChI | InChI=1S/C23H28ClN5O5S/c1-27(15-11-17-5-7-18(8-6-17)23-25-12-13-26-23)22(30)4-3-14-28(2)35(33,34)19-9-10-20(24)21(16-19)29(31)32/h5-10,16H,3-4,11-15H2,1-2H3,(H,25,26) |
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| InChIKey | QTZRSFPEKGTTKD-UHFFFAOYSA-N |
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| XLogP | 2.70 |
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| TPSA | 125.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 522.03 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide (CID 11642154) is 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCCN(C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
The InChIKey is QTZRSFPEKGTTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O5S/c1-27(15-11-17-5-7-18(8-6-17)23-25-12-13-26-23)22(30)4-3-14-28(2)35(33,34)19-9-10-20(24)21(16-19)29(31)32/h5-10,16H,3-4,11-15H2,1-2H3,(H,25,26).
What are the key properties of 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide?
4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide has a molecular weight of 522.03 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylbutanamide is sourced from PubChem (CID 11642154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).