About N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 68945479) has the molecular formula C26H31N3O5S2
and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 68945479 |
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| Molecular Formula | C26H31N3O5S2 |
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| Molecular Weight | 529.68 g/mol |
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| Exact Mass | 529.17 |
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| IUPAC Name | N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide |
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| SMILES | CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2)CCO1 |
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| InChI | InChI=1S/C26H31N3O5S2/c1-18(2)14-22(28-26(31)24-15-19-8-6-7-11-23(19)35-24)25(30)27-16-20-17-29(12-13-34-20)36(32,33)21-9-4-3-5-10-21/h3-11,15,18,20,22H,12-14,16-17H2,1-2H3,(H,27,30)(H,28,31)/t20?,22-/m1/s1 |
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| InChIKey | MQRRWZLMPUEDLD-LWMIZPGFSA-N |
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| XLogP | 3.25 |
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| TPSA | 104.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.68 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 68945479) is N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2)CCO1.
What is the InChIKey of N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is MQRRWZLMPUEDLD-LWMIZPGFSA-N. The full InChI is InChI=1S/C26H31N3O5S2/c1-18(2)14-22(28-26(31)24-15-19-8-6-7-11-23(19)35-24)25(30)27-16-20-17-29(12-13-34-20)36(32,33)21-9-4-3-5-10-21/h3-11,15,18,20,22H,12-14,16-17H2,1-2H3,(H,27,30)(H,28,31)/t20?,22-/m1/s1.
What are the key properties of N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 529.68 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 68945479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).