[(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

C18H23N3O4S — CID 137345515

IUPAC[(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C18H23N3O4S/c1-14-3-4-16(21-7-2-6-19-21)9-17(14)26(23,24)20-10-15-11-25-8-5-18(15,12-20)13-22/h2-4,6-7,9,15,22H,5,8,10-13H2,1H3/t15-,18-/m1/s1
InChIKeyHEDWQNNSZOZKAM-CRAIPNDOSA-N
MW377.47 g/mol
LogP1.20
Rot. Bonds4

About [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol

[(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (PubChem CID 137345515) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.

Molecular Properties

Compound Name[(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
PubChem CID137345515
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name[(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2COCC[C@]2(CO)C1
InChIInChI=1S/C18H23N3O4S/c1-14-3-4-16(21-7-2-6-19-21)9-17(14)26(23,24)20-10-15-11-25-8-5-18(15,12-20)13-22/h2-4,6-7,9,15,22H,5,8,10-13H2,1H3/t15-,18-/m1/s1
InChIKeyHEDWQNNSZOZKAM-CRAIPNDOSA-N
XLogP1.20
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The IUPAC name of [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol (CID 137345515) is [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol.
What is the SMILES notation for [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The canonical SMILES for [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2COCC[C@]2(CO)C1.
What is the InChIKey of [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
The InChIKey is HEDWQNNSZOZKAM-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-14-3-4-16(21-7-2-6-19-21)9-17(14)26(23,24)20-10-15-11-25-8-5-18(15,12-20)13-22/h2-4,6-7,9,15,22H,5,8,10-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol?
[(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol has a molecular weight of 377.47 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol is sourced from PubChem (CID 137345515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).