About N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide
N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide (PubChem CID 155803786) has the molecular formula C23H31F3N6O4S
and a molecular weight of 544.60 g/mol. Its IUPAC name is N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide.
Molecular Properties
| Compound Name | N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide |
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| PubChem CID | 155803786 |
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| Molecular Formula | C23H31F3N6O4S |
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| Molecular Weight | 544.60 g/mol |
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| Exact Mass | 544.21 |
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| IUPAC Name | N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide |
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| SMILES | C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCOCC2)CCN1C(=O)n1ccc(S(=O)(=O)N(C)C)n1 |
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| InChI | InChI=1S/C23H31F3N6O4S/c1-17-15-29(8-9-31(17)22(33)32-7-6-21(27-32)37(34,35)28(2)3)16-18-4-5-19(23(24,25)26)14-20(18)30-10-12-36-13-11-30/h4-7,14,17H,8-13,15-16H2,1-3H3/t17-/m0/s1 |
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| InChIKey | GZLDKPLEYSQAJD-KRWDZBQOSA-N |
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| XLogP | 2.16 |
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| TPSA | 91.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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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 | 544.60 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
The IUPAC name of N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide (CID 155803786) is N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide.
What is the SMILES notation for N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
The canonical SMILES for N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide is C[C@H]1CN(Cc2ccc(C(F)(F)F)cc2N2CCOCC2)CCN1C(=O)n1ccc(S(=O)(=O)N(C)C)n1.
What is the InChIKey of N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
The InChIKey is GZLDKPLEYSQAJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31F3N6O4S/c1-17-15-29(8-9-31(17)22(33)32-7-6-21(27-32)37(34,35)28(2)3)16-18-4-5-19(23(24,25)26)14-20(18)30-10-12-36-13-11-30/h4-7,14,17H,8-13,15-16H2,1-3H3/t17-/m0/s1.
What are the key properties of N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide?
N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide has a molecular weight of 544.60 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(2S)-2-methyl-4-[[2-morpholin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-sulfonamide is sourced from PubChem (CID 155803786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).