About N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane
N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane (PubChem CID 143220318) has the molecular formula C34H40N4O4S
and a molecular weight of 600.79 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane.
Molecular Properties
| Compound Name | N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane |
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| PubChem CID | 143220318 |
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| Molecular Formula | C34H40N4O4S |
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| Molecular Weight | 600.79 g/mol |
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| Exact Mass | 600.28 |
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| IUPAC Name | N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane |
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| SMILES | CC.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c(CO)c1OCc1cccc(C#N)c1 |
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| InChI | InChI=1S/C32H34N4O4S.C2H6/c1-22-31(40-21-24-9-7-8-23(16-24)17-33)29(20-37)26(18-34-22)19-35-27-14-12-25(13-15-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4;1-2/h5-16,18,35-37H,19-21H2,1-4H3;1-2H3 |
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| InChIKey | HAOORHFFARWKQO-UHFFFAOYSA-N |
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| XLogP | 6.72 |
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| TPSA | 124.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.79 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane?
The IUPAC name of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane (CID 143220318) is N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane.
What is the SMILES notation for N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane?
The canonical SMILES for N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane is CC.Cc1ncc(CNc2ccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)cc2)c(CO)c1OCc1cccc(C#N)c1.
What is the InChIKey of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane?
The InChIKey is HAOORHFFARWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S.C2H6/c1-22-31(40-21-24-9-7-8-23(16-24)17-33)29(20-37)26(18-34-22)19-35-27-14-12-25(13-15-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4;1-2/h5-16,18,35-37H,19-21H2,1-4H3;1-2H3.
What are the key properties of N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane?
N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane has a molecular weight of 600.79 g/mol, XLogP of 6.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]phenyl]benzenesulfonamide;ethane is sourced from PubChem (CID 143220318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).