(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole

C23H29NO3S — CID 101360457

IUPAC(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
SMILESCC1=C[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C23H29NO3S/c1-17(2)22-14-19(4)23(16-27-15-20-8-6-5-7-9-20)24(22)28(25,26)21-12-10-18(3)11-13-21/h5-14,17,22-23H,15-16H2,1-4H3/t22-,23+/m1/s1
InChIKeyHREHCHXMHOOTOJ-PKTZIBPZSA-N
MW399.56 g/mol
LogP4.56
Rot. Bonds7

About (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole

(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole (PubChem CID 101360457) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
PubChem CID101360457
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
SMILESCC1=C[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C23H29NO3S/c1-17(2)22-14-19(4)23(16-27-15-20-8-6-5-7-9-20)24(22)28(25,26)21-12-10-18(3)11-13-21/h5-14,17,22-23H,15-16H2,1-4H3/t22-,23+/m1/s1
InChIKeyHREHCHXMHOOTOJ-PKTZIBPZSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.56
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,6S)-5-methyl-1-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridin-2-yl]methyl methanesulfonate
CID 10672351
(2S,6R)-6-hydroxy-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,6-dihydropyridin-3-one
CID 134872121
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
(1R,3S)-3,7-dimethoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 10841100
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
N-[(1S,3S)-3,8-dimethoxy-2-(4-methylphenyl)sulfonyl-4-oxo-1-(phenylmethoxymethyl)-1,3-dihydroisoquinolin-7-yl]acetamide
CID 10744964
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
(1R,6R)-3-(4-methylphenyl)sulfonyl-6-(phenylmethoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene
CID 44607494

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole (CID 101360457) is (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole is CC1=C[C@H](C(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is HREHCHXMHOOTOJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-17(2)22-14-19(4)23(16-27-15-20-8-6-5-7-9-20)24(22)28(25,26)21-12-10-18(3)11-13-21/h5-14,17,22-23H,15-16H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole?
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 399.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 101360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).