About N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483178) has the molecular formula C22H30ClFN6O3S
and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide |
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| PubChem CID | 142483178 |
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| Molecular Formula | C22H30ClFN6O3S |
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| Molecular Weight | 513.04 g/mol |
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| Exact Mass | 512.18 |
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| IUPAC Name | N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide |
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| SMILES | C[C@H](c1ccc(Cl)c(N2CCC(F)CC2)c1)N1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1 |
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| InChI | InChI=1S/C22H30ClFN6O3S/c1-16(17-3-4-19(23)20(15-17)28-8-5-18(24)6-9-28)27-11-13-29(14-12-27)22(31)30-10-7-21(25-30)26-34(2,32)33/h3-4,7,10,15-16,18H,5-6,8-9,11-14H2,1-2H3,(H,25,26)/t16-/m1/s1 |
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| InChIKey | QMQYRSIYRWDKTN-MRXNPFEDSA-N |
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| XLogP | 3.19 |
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| TPSA | 90.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.04 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483178) is N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is C[C@H](c1ccc(Cl)c(N2CCC(F)CC2)c1)N1CCN(C(=O)n2ccc(NS(C)(=O)=O)n2)CC1.
What is the InChIKey of N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is QMQYRSIYRWDKTN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30ClFN6O3S/c1-16(17-3-4-19(23)20(15-17)28-8-5-18(24)6-9-28)27-11-13-29(14-12-27)22(31)30-10-7-21(25-30)26-34(2,32)33/h3-4,7,10,15-16,18H,5-6,8-9,11-14H2,1-2H3,(H,25,26)/t16-/m1/s1.
What are the key properties of N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 513.04 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1R)-1-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).