About N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide
N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide (PubChem CID 69463831) has the molecular formula C32H34N4O4S
and a molecular weight of 570.72 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide |
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| PubChem CID | 69463831 |
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| Molecular Formula | C32H34N4O4S |
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| Molecular Weight | 570.72 g/mol |
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| Exact Mass | 570.23 |
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| IUPAC Name | N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide |
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| SMILES | Cc1ncc(CO)c(CNc2cccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)c2)c1OCc1ccc(C#N)cc1 |
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| InChI | InChI=1S/C32H34N4O4S/c1-22-31(40-21-24-14-12-23(17-33)13-15-24)29(26(20-37)18-34-22)19-35-27-9-7-8-25(16-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4/h5-16,18,35-37H,19-21H2,1-4H3 |
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| InChIKey | BZVMGFCKEZOJQD-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.72 |
| LogP ≤ 5 | 5.69 |
| 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-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide (CID 69463831) is N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide is Cc1ncc(CO)c(CNc2cccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)c2)c1OCc1ccc(C#N)cc1.
What is the InChIKey of N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide?
The InChIKey is BZVMGFCKEZOJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-22-31(40-21-24-14-12-23(17-33)13-15-24)29(26(20-37)18-34-22)19-35-27-9-7-8-25(16-27)28-10-5-6-11-30(28)41(38,39)36-32(2,3)4/h5-16,18,35-37H,19-21H2,1-4H3.
What are the key properties of N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide?
N-tert-butyl-2-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide has a molecular weight of 570.72 g/mol, XLogP of 5.69, 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-[3-[[3-[(4-cyanophenyl)methoxy]-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]phenyl]benzenesulfonamide is sourced from PubChem (CID 69463831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).