About N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide
N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide (PubChem CID 123147762) has the molecular formula C31H34ClFN4O3S
and a molecular weight of 597.16 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide |
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| PubChem CID | 123147762 |
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| Molecular Formula | C31H34ClFN4O3S |
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| Molecular Weight | 597.16 g/mol |
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| Exact Mass | 596.20 |
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| IUPAC Name | N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide |
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| SMILES | C#CCC1CCCCCC(c2cncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccoc5)c4Cl)[nH]3)c2)C(C)CC1 |
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| InChI | InChI=1S/C31H34ClFN4O3S/c1-3-7-22-8-5-4-6-9-26(21(2)10-11-22)23-16-24(18-34-17-23)29-19-37(35-29)31-27(33)12-13-28(30(31)32)36-41(38,39)25-14-15-40-20-25/h1,12-22,26,35-36H,4-11H2,2H3 |
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| InChIKey | UKMIPFPNNRCSPH-UHFFFAOYSA-N |
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| XLogP | 8.16 |
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| TPSA | 92.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.16 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide?
The IUPAC name of N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide (CID 123147762) is N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide?
The canonical SMILES for N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide is C#CCC1CCCCCC(c2cncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccoc5)c4Cl)[nH]3)c2)C(C)CC1.
What is the InChIKey of N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide?
The InChIKey is UKMIPFPNNRCSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O3S/c1-3-7-22-8-5-4-6-9-26(21(2)10-11-22)23-16-24(18-34-17-23)29-19-37(35-29)31-27(33)12-13-28(30(31)32)36-41(38,39)25-14-15-40-20-25/h1,12-22,26,35-36H,4-11H2,2H3.
What are the key properties of N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide?
N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide has a molecular weight of 597.16 g/mol, XLogP of 8.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-3-[4-[5-(2-methyl-5-prop-2-ynylcyclodecyl)-3-pyridinyl]-1H-diazet-2-yl]phenyl]furan-3-sulfonamide is sourced from PubChem (CID 123147762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).