About N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide (PubChem CID 44522402) has the molecular formula C29H35N5O2S3
and a molecular weight of 581.83 g/mol. Its IUPAC name is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide |
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| PubChem CID | 44522402 |
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| Molecular Formula | C29H35N5O2S3 |
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| Molecular Weight | 581.83 g/mol |
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| Exact Mass | 581.20 |
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| IUPAC Name | N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide |
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| SMILES | CSc1nccc(-c2ccc(S(=O)(=O)NC3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)n1 |
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| InChI | InChI=1S/C29H35N5O2S3/c1-37-29-30-15-12-26(32-29)27-10-11-28(38-27)39(35,36)33-22-8-6-20(7-9-22)19-34-16-13-21(14-17-34)24-18-31-25-5-3-2-4-23(24)25/h2-5,10-12,15,18,20-22,31,33H,6-9,13-14,16-17,19H2,1H3 |
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| InChIKey | NXCTZZWPJWFTOX-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.83 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide (CID 44522402) is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide is CSc1nccc(-c2ccc(S(=O)(=O)NC3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)n1.
What is the InChIKey of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
The InChIKey is NXCTZZWPJWFTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S3/c1-37-29-30-15-12-26(32-29)27-10-11-28(38-27)39(35,36)33-22-8-6-20(7-9-22)19-34-16-13-21(14-17-34)24-18-31-25-5-3-2-4-23(24)25/h2-5,10-12,15,18,20-22,31,33H,6-9,13-14,16-17,19H2,1H3.
What are the key properties of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide has a molecular weight of 581.83 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 44522402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).