About (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide
(2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide (PubChem CID 10218300) has the molecular formula C27H33ClN4O4S
and a molecular weight of 545.11 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide.
Molecular Properties
| Compound Name | (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide |
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| PubChem CID | 10218300 |
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| Molecular Formula | C27H33ClN4O4S |
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| Molecular Weight | 545.11 g/mol |
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| Exact Mass | 544.19 |
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| IUPAC Name | (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide |
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| SMILES | CC(C)C[C@@H](C(N)=O)N(CC1CCN(CC(=O)c2ccc(C#N)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C27H33ClN4O4S/c1-19(2)15-25(27(30)34)32(37(35,36)24-9-7-23(28)8-10-24)17-21-11-13-31(14-12-21)18-26(33)22-5-3-20(16-29)4-6-22/h3-10,19,21,25H,11-15,17-18H2,1-2H3,(H2,30,34)/t25-/m0/s1 |
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| InChIKey | XICDIBTVVYGJNM-VWLOTQADSA-N |
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| XLogP | 3.70 |
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| TPSA | 124.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.11 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide (CID 10218300) is (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide is CC(C)C[C@@H](C(N)=O)N(CC1CCN(CC(=O)c2ccc(C#N)cc2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide?
The InChIKey is XICDIBTVVYGJNM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33ClN4O4S/c1-19(2)15-25(27(30)34)32(37(35,36)24-9-7-23(28)8-10-24)17-21-11-13-31(14-12-21)18-26(33)22-5-3-20(16-29)4-6-22/h3-10,19,21,25H,11-15,17-18H2,1-2H3,(H2,30,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide?
(2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide has a molecular weight of 545.11 g/mol, XLogP of 3.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)sulfonyl-[[1-[2-(4-cyanophenyl)-2-oxoethyl]piperidin-4-yl]methyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10218300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).