[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol

C20H23NO4S — CID 146120467

IUPAC[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C20H23NO4S/c1-26(23,24)16-8-6-14(7-9-16)10-21-11-15(12-22)18-13-25-19-5-3-2-4-17(19)20(18)21/h2-9,15,18,20,22H,10-13H2,1H3/t15-,18-,20-/m0/s1
InChIKeySNJGPDMNWVPSJH-QSFXBCCZSA-N
MW373.47 g/mol
LogP2.26
Rot. Bonds4

About [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol

[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol (PubChem CID 146120467) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
PubChem CID146120467
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
SMILESCS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C20H23NO4S/c1-26(23,24)16-8-6-14(7-9-16)10-21-11-15(12-22)18-13-25-19-5-3-2-4-17(19)20(18)21/h2-9,15,18,20,22H,10-13H2,1H3/t15-,18-,20-/m0/s1
InChIKeySNJGPDMNWVPSJH-QSFXBCCZSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3S,3aS,9bR)-3-(hydroxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]methyl]benzonitrile
CID 146120474
[(3S,3aS,9bR)-1-[(3,5-difluorophenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
CID 146120466
(3S,3aS,9bR)-8-fluoro-3-[(6-methyl-2-pyridinyl)oxymethyl]-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120662
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493
3-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-ol
CID 106585002
(4-amino-3,4-dihydro-2H-chromen-3-yl)methanol
CID 64814696
(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-1-(3-methoxyphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole
CID 146120575
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
2-[(2S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 99937922
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
3-(3-chlorophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-ol
CID 106585053
(4-benzyl-6-methylmorpholin-3-yl)methanol
CID 131123485

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The IUPAC name of [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol (CID 146120467) is [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol.
What is the SMILES notation for [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The canonical SMILES for [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol is CS(=O)(=O)c1ccc(CN2C[C@@H](CO)[C@@H]3COc4ccccc4[C@@H]32)cc1.
What is the InChIKey of [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
The InChIKey is SNJGPDMNWVPSJH-QSFXBCCZSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-26(23,24)16-8-6-14(7-9-16)10-21-11-15(12-22)18-13-25-19-5-3-2-4-17(19)20(18)21/h2-9,15,18,20,22H,10-13H2,1H3/t15-,18-,20-/m0/s1.
What are the key properties of [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol?
[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol has a molecular weight of 373.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol is sourced from PubChem (CID 146120467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).