About [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid
[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid (PubChem CID 118025145) has the molecular formula C32H28ClFN6O5S
and a molecular weight of 663.13 g/mol. Its IUPAC name is [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid.
Molecular Properties
| Compound Name | [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid |
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| PubChem CID | 118025145 |
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| Molecular Formula | C32H28ClFN6O5S |
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| Molecular Weight | 663.13 g/mol |
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| Exact Mass | 662.15 |
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| IUPAC Name | [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid |
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| SMILES | O=C(O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1 |
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| InChI | InChI=1S/C32H28ClFN6O5S/c33-27-17-35-31(37-23-15-20(34)14-22(16-23)36-30(41)19-10-12-21(13-11-19)38-32(42)43)39-29(27)26-18-40(28-9-5-4-8-25(26)28)46(44,45)24-6-2-1-3-7-24/h1-13,17-18,20,22-23,38H,14-16H2,(H,36,41)(H,42,43)(H,35,37,39) |
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| InChIKey | ZNBBESNEIQZWIY-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 155.31 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 663.13 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid (CID 118025145) is [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
The InChIKey is ZNBBESNEIQZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN6O5S/c33-27-17-35-31(37-23-15-20(34)14-22(16-23)36-30(41)19-10-12-21(13-11-19)38-32(42)43)39-29(27)26-18-40(28-9-5-4-8-25(26)28)46(44,45)24-6-2-1-3-7-24/h1-13,17-18,20,22-23,38H,14-16H2,(H,36,41)(H,42,43)(H,35,37,39).
What are the key properties of [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid?
[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid has a molecular weight of 663.13 g/mol, XLogP of 6.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 118025145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).