About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 118025353) has the molecular formula C28H23ClN6O6S2
and a molecular weight of 639.12 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine |
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| PubChem CID | 118025353 |
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| Molecular Formula | C28H23ClN6O6S2 |
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| Molecular Weight | 639.12 g/mol |
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| Exact Mass | 638.08 |
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| IUPAC Name | 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine |
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| SMILES | O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1 |
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| InChI | InChI=1S/C28H23ClN6O6S2/c29-25-16-30-28(31-19-14-15-33(17-19)42(38,39)22-12-10-20(11-13-22)35(36)37)32-27(25)24-18-34(26-9-5-4-8-23(24)26)43(40,41)21-6-2-1-3-7-21/h1-13,16,18-19H,14-15,17H2,(H,30,31,32) |
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| InChIKey | IYPMHAUYIOHMDK-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 157.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 639.12 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine (CID 118025353) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is IYPMHAUYIOHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O6S2/c29-25-16-30-28(31-19-14-15-33(17-19)42(38,39)22-12-10-20(11-13-22)35(36)37)32-27(25)24-18-34(26-9-5-4-8-23(24)26)43(40,41)21-6-2-1-3-7-21/h1-13,16,18-19H,14-15,17H2,(H,30,31,32).
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 639.12 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).