About tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate
tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (PubChem CID 68529654) has the molecular formula C33H36N4O5S
and a molecular weight of 600.74 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate |
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| PubChem CID | 68529654 |
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| Molecular Formula | C33H36N4O5S |
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| Molecular Weight | 600.74 g/mol |
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| Exact Mass | 600.24 |
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| IUPAC Name | tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate |
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| SMILES | CN(C)Cc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1 |
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| InChI | InChI=1S/C33H36N4O5S/c1-33(2,3)42-32(39)35-30-9-7-6-8-29(30)34-31(38)19-12-25-20-21-37(23-25)43(40,41)28-17-15-27(16-18-28)26-13-10-24(11-14-26)22-36(4)5/h6-21,23H,22H2,1-5H3,(H,34,38)(H,35,39) |
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| InChIKey | RJBOVEBNJSSMDR-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 109.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 600.74 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate (CID 68529654) is tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is CN(C)Cc1ccc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4NC(=O)OC(C)(C)C)c3)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
The InChIKey is RJBOVEBNJSSMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-33(2,3)42-32(39)35-30-9-7-6-8-29(30)34-31(38)19-12-25-20-21-37(23-25)43(40,41)28-17-15-27(16-18-28)26-13-10-24(11-14-26)22-36(4)5/h6-21,23H,22H2,1-5H3,(H,34,38)(H,35,39).
What are the key properties of tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate?
tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate has a molecular weight of 600.74 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpyrrol-3-yl]prop-2-enoylamino]phenyl]carbamate is sourced from PubChem (CID 68529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).