About carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67524766) has the molecular formula C21H20N4O6S2
and a molecular weight of 488.55 g/mol. Its IUPAC name is carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide.
Molecular Properties
| Compound Name | carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide |
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| PubChem CID | 67524766 |
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| Molecular Formula | C21H20N4O6S2 |
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| Molecular Weight | 488.55 g/mol |
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| Exact Mass | 488.08 |
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| IUPAC Name | carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide |
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| SMILES | C[C@]1(c2ccccc2)C[C@@H]1NS(=O)(=O)c1ccc(-c2ccc3nnn(O)c3c2)s1.O=C(O)O |
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| InChI | InChI=1S/C20H18N4O3S2.CH2O3/c1-20(14-5-3-2-4-6-14)12-18(20)22-29(26,27)19-10-9-17(28-19)13-7-8-15-16(11-13)24(25)23-21-15;2-1(3)4/h2-11,18,22,25H,12H2,1H3;(H2,2,3,4)/t18-,20+;/m0./s1 |
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| InChIKey | JFQZOIACAFMCJK-VKLKMBQZSA-N |
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| XLogP | 3.63 |
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| TPSA | 154.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.55 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67524766) is carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide is C[C@]1(c2ccccc2)C[C@@H]1NS(=O)(=O)c1ccc(-c2ccc3nnn(O)c3c2)s1.O=C(O)O.
What is the InChIKey of carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is JFQZOIACAFMCJK-VKLKMBQZSA-N. The full InChI is InChI=1S/C20H18N4O3S2.CH2O3/c1-20(14-5-3-2-4-6-14)12-18(20)22-29(26,27)19-10-9-17(28-19)13-7-8-15-16(11-13)24(25)23-21-15;2-1(3)4/h2-11,18,22,25H,12H2,1H3;(H2,2,3,4)/t18-,20+;/m0./s1.
What are the key properties of carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide?
carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 488.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-(3-hydroxybenzotriazol-5-yl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67524766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).