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

C18H23N3O4S — CID 154812306

IUPAC[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C18H23N3O4S/c1-14-3-4-16(21-7-2-6-19-21)9-17(14)26(23,24)20-10-15-5-8-25-13-18(15,11-20)12-22/h2-4,6-7,9,15,22H,5,8,10-13H2,1H3/t15-,18+/m0/s1
InChIKeyDVOWDOQHQUEFKO-MAUKXSAKSA-N
MW377.47 g/mol
LogP1.20
Rot. Bonds4

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

[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154812306) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154812306
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(CO)C1
InChIInChI=1S/C18H23N3O4S/c1-14-3-4-16(21-7-2-6-19-21)9-17(14)26(23,24)20-10-15-5-8-25-13-18(15,11-20)12-22/h2-4,6-7,9,15,22H,5,8,10-13H2,1H3/t15-,18+/m0/s1
InChIKeyDVOWDOQHQUEFKO-MAUKXSAKSA-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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Related Compounds

rac-(3R,4R)-4-fluoro-1-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}pyrrolidin-3-ol
CID 131926479
[1-[1-(4-Methylphenyl)pyrazol-4-yl]sulfonylpiperidin-3-yl]methanol
CID 112404778
N,2-dimethyl-5-(1H-pyrazol-1-yl)-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]benzenesulfonamide
CID 131948250
[rel-(4aS,8aS)-1-methyl-7-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}octahydro-1,7-naphthyridin-4a(2H)-yl]methanol
CID 135095384
[(3aR,7aR)-2-[(4-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137334753
(3aR,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137339744
[(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
rel-(1S,5R,6R)-3-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}-3-azabicyclo[3.2.0]heptan-6-ol
CID 139599297
ethyl rel-(3aS,4S,5S,7aR)-5-methyl-2-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate
CID 154563638
(rel-(1R,2R,4S)-2-ethyl-7-{[2-methyl-5-(1H-pyrazol-1-yl)phenyl]sulfonyl}-7-azabicyclo[2.2.1]hept-2-yl)methanol
CID 154568347
[rel-(3aS,7aR)-2-{[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]methyl}hexahydropyrano[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 154811367
[rel-(3aS,7aR)-2-[4-(1H-pyrazol-1-yl)benzyl]hexahydropyrano[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 154811384

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154812306) is [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is Cc1ccc(-n2cccn2)cc1S(=O)(=O)N1C[C@@H]2CCOC[C@]2(CO)C1.
What is the InChIKey of [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is DVOWDOQHQUEFKO-MAUKXSAKSA-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)20-10-15-5-8-25-13-18(15,11-20)12-22/h2-4,6-7,9,15,22H,5,8,10-13H2,1H3/t15-,18+/m0/s1.
What are the key properties of [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-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 [(3aS,7aR)-2-(2-methyl-5-pyrazol-1-ylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154812306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).