1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole

C19H21NO3S — CID 101056779

IUPAC1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2CC=CC2COCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-16-9-11-19(12-10-16)24(21,22)20-13-5-8-18(20)15-23-14-17-6-3-2-4-7-17/h2-12,18H,13-15H2,1H3
InChIKeyIORIVNFQDMQDBH-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.14
Rot. Bonds6

About 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole

1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole (PubChem CID 101056779) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
PubChem CID101056779
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
SMILESCc1ccc(S(=O)(=O)N2CC=CC2COCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-16-9-11-19(12-10-16)24(21,22)20-13-5-8-18(20)15-23-14-17-6-3-2-4-7-17/h2-12,18H,13-15H2,1H3
InChIKeyIORIVNFQDMQDBH-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
[(2R,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
CID 10672351
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
(2R,3S)-1-(benzenesulfonyl)-3-methyl-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 66933196
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
1-(4-methylphenyl)sulfonyl-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 11400131
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494
(2S,3R,4R)-1-benzyl-4-(4-methylphenyl)sulfonyl-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 45142413

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole (CID 101056779) is 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole is Cc1ccc(S(=O)(=O)N2CC=CC2COCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole?
The InChIKey is IORIVNFQDMQDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-16-9-11-19(12-10-16)24(21,22)20-13-5-8-18(20)15-23-14-17-6-3-2-4-7-17/h2-12,18H,13-15H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole?
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole has a molecular weight of 343.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 101056779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).