About [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate
[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate (PubChem CID 18342048) has the molecular formula C33H33ClF3N3O4S
and a molecular weight of 660.16 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate.
Molecular Properties
| Compound Name | [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate |
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| PubChem CID | 18342048 |
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| Molecular Formula | C33H33ClF3N3O4S |
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| Molecular Weight | 660.16 g/mol |
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| Exact Mass | 659.18 |
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| IUPAC Name | [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate |
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| SMILES | CCN(CC)c1cc(C)c(NC(=O)OC(CS(=O)(=O)c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2)c(Cc2ccccc2)c1 |
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| InChI | InChI=1S/C33H33ClF3N3O4S/c1-4-40(5-2)28-16-22(3)31(25(19-28)17-23-10-7-6-8-11-23)39-32(41)44-29(24-12-9-13-26(18-24)33(35,36)37)21-45(42,43)30-15-14-27(34)20-38-30/h6-16,18-20,29H,4-5,17,21H2,1-3H3,(H,39,41) |
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| InChIKey | JPATXPDTXJJXQO-UHFFFAOYSA-N |
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| XLogP | 8.26 |
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| TPSA | 88.60 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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 660.16 |
| LogP ≤ 5 | 8.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate (CID 18342048) is [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate is CCN(CC)c1cc(C)c(NC(=O)OC(CS(=O)(=O)c2ccc(Cl)cn2)c2cccc(C(F)(F)F)c2)c(Cc2ccccc2)c1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate?
The InChIKey is JPATXPDTXJJXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N3O4S/c1-4-40(5-2)28-16-22(3)31(25(19-28)17-23-10-7-6-8-11-23)39-32(41)44-29(24-12-9-13-26(18-24)33(35,36)37)21-45(42,43)30-15-14-27(34)20-38-30/h6-16,18-20,29H,4-5,17,21H2,1-3H3,(H,39,41).
What are the key properties of [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate?
[2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate has a molecular weight of 660.16 g/mol, XLogP of 8.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2-pyridinyl)sulfonyl]-1-[3-(trifluoromethyl)phenyl]ethyl] N-[2-benzyl-4-(diethylamino)-6-methylphenyl]carbamate is sourced from PubChem (CID 18342048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).