About 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 22017239) has the molecular formula C23H25ClN4O5S
and a molecular weight of 505.00 g/mol. Its IUPAC name is 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
Molecular Properties
| Compound Name | 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide |
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| PubChem CID | 22017239 |
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| Molecular Formula | C23H25ClN4O5S |
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| Molecular Weight | 505.00 g/mol |
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| Exact Mass | 504.12 |
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| IUPAC Name | 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide |
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| SMILES | CC(C(=O)N1CCOCC1)N1CCC(N(CC#N)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O |
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| InChI | InChI=1S/C23H25ClN4O5S/c1-16(22(29)26-10-12-33-13-11-26)27-8-6-21(23(27)30)28(9-7-25)34(31,32)20-5-3-17-14-19(24)4-2-18(17)15-20/h2-5,14-16,21H,6,8-13H2,1H3 |
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| InChIKey | MMFJBPKSIQNYKR-UHFFFAOYSA-N |
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| XLogP | 1.86 |
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| TPSA | 111.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.00 |
| LogP ≤ 5 | 1.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanamide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 22017239) is 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is CC(C(=O)N1CCOCC1)N1CCC(N(CC#N)S(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O.
What is the InChIKey of 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is MMFJBPKSIQNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c1-16(22(29)26-10-12-33-13-11-26)27-8-6-21(23(27)30)28(9-7-25)34(31,32)20-5-3-17-14-19(24)4-2-18(17)15-20/h2-5,14-16,21H,6,8-13H2,1H3.
What are the key properties of 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 505.00 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 22017239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).