About N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide
N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide (PubChem CID 166007456) has the molecular formula C19H18ClF4N3O4S
and a molecular weight of 495.88 g/mol. Its IUPAC name is N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide.
Molecular Properties
| Compound Name | N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide |
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| PubChem CID | 166007456 |
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| Molecular Formula | C19H18ClF4N3O4S |
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| Molecular Weight | 495.88 g/mol |
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| Exact Mass | 495.06 |
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| IUPAC Name | N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide |
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| SMILES | Cc1[nH]c(S(=O)(=O)N[C@@H]2Cc3cc(F)c(Cl)cc3C2)cc1C(=O)N1CC(OC(F)(F)F)C1 |
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| InChI | InChI=1S/C19H18ClF4N3O4S/c1-9-14(18(28)27-7-13(8-27)31-19(22,23)24)6-17(25-9)32(29,30)26-12-2-10-4-15(20)16(21)5-11(10)3-12/h4-6,12-13,25-26H,2-3,7-8H2,1H3/t12-/m0/s1 |
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| InChIKey | HVQHYYLRRYUVIF-LBPRGKRZSA-N |
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| XLogP | 2.92 |
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| TPSA | 91.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 495.88 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide?
The IUPAC name of N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide (CID 166007456) is N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide.
What is the SMILES notation for N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide?
The canonical SMILES for N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide is Cc1[nH]c(S(=O)(=O)N[C@@H]2Cc3cc(F)c(Cl)cc3C2)cc1C(=O)N1CC(OC(F)(F)F)C1.
What is the InChIKey of N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide?
The InChIKey is HVQHYYLRRYUVIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClF4N3O4S/c1-9-14(18(28)27-7-13(8-27)31-19(22,23)24)6-17(25-9)32(29,30)26-12-2-10-4-15(20)16(21)5-11(10)3-12/h4-6,12-13,25-26H,2-3,7-8H2,1H3/t12-/m0/s1.
What are the key properties of N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide?
N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide has a molecular weight of 495.88 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-chloro-6-fluoro-2,3-dihydro-1H-inden-2-yl]-5-methyl-4-[3-(trifluoromethoxy)azetidine-1-carbonyl]-1H-pyrrole-2-sulfonamide is sourced from PubChem (CID 166007456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).