[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

C18H25N5O3S — CID 164699735

IUPAC[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CN(CCn4cnnc4)C[C@]3(CO)C2)cc1
InChIInChI=1S/C18H25N5O3S/c1-15-2-4-17(5-3-15)27(25,26)23-9-16-8-21(10-18(16,11-23)12-24)6-7-22-13-19-20-14-22/h2-5,13-14,16,24H,6-12H2,1H3/t16-,18+/m0/s1
InChIKeyYRSLRDARHJRXPM-FUHWJXTLSA-N
MW391.50 g/mol
LogP0.20
Rot. Bonds6

About [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 164699735) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID164699735
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CN(CCn4cnnc4)C[C@]3(CO)C2)cc1
InChIInChI=1S/C18H25N5O3S/c1-15-2-4-17(5-3-15)27(25,26)23-9-16-8-21(10-18(16,11-23)12-24)6-7-22-13-19-20-14-22/h2-5,13-14,16,24H,6-12H2,1H3/t16-,18+/m0/s1
InChIKeyYRSLRDARHJRXPM-FUHWJXTLSA-N
XLogP0.20
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

1-[3a-(hydroxymethyl)-5-(4-methylphenyl)sulfonyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
CID 171142770
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
(1R,5R)-3-(4-methylphenyl)sulfonyl-1-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 11983814
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
[2-[2-(benzenesulfonyl)ethyl]-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138385833
[(3aR,7aR)-2-(4-pentylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137336326
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
8-(hydroxymethyl)-11-methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013194
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 164699735) is [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is Cc1ccc(S(=O)(=O)N2C[C@@H]3CN(CCn4cnnc4)C[C@]3(CO)C2)cc1.
What is the InChIKey of [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is YRSLRDARHJRXPM-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-15-2-4-17(5-3-15)27(25,26)23-9-16-8-21(10-18(16,11-23)12-24)6-7-22-13-19-20-14-22/h2-5,13-14,16,24H,6-12H2,1H3/t16-,18+/m0/s1.
What are the key properties of [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 391.50 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-(4-methylphenyl)sulfonyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 164699735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).