About 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide
4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 175666379) has the molecular formula C28H31ClFN3O4S2
and a molecular weight of 592.16 g/mol. Its IUPAC name is 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide |
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| PubChem CID | 175666379 |
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| Molecular Formula | C28H31ClFN3O4S2 |
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| Molecular Weight | 592.16 g/mol |
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| Exact Mass | 591.14 |
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| IUPAC Name | 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide |
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| SMILES | CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2C[C@](C)(C3CCN(c4ccc(Cl)cc4F)CC3)c3ccccc32)cc1 |
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| InChI | InChI=1S/C28H31ClFN3O4S2/c1-28(20-14-16-32(17-15-20)27-13-8-21(29)18-25(27)30)19-33(26-7-5-4-6-24(26)28)39(36,37)23-11-9-22(10-12-23)38(34,35)31(2)3/h4-13,18,20H,14-17,19H2,1-3H3/t28-/m1/s1 |
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| InChIKey | JFSNLYLCRUYJAP-MUUNZHRXSA-N |
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| XLogP | 5.11 |
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| TPSA | 78.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 592.16 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide (CID 175666379) is 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2C[C@](C)(C3CCN(c4ccc(Cl)cc4F)CC3)c3ccccc32)cc1.
What is the InChIKey of 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JFSNLYLCRUYJAP-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31ClFN3O4S2/c1-28(20-14-16-32(17-15-20)27-13-8-21(29)18-25(27)30)19-33(26-7-5-4-6-24(26)28)39(36,37)23-11-9-22(10-12-23)38(34,35)31(2)3/h4-13,18,20H,14-17,19H2,1-3H3/t28-/m1/s1.
What are the key properties of 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide?
4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 592.16 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-3-methyl-2H-indol-1-yl]sulfonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 175666379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).