[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol

C19H23NO4S — CID 102469621

IUPAC[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CCOCc3ccccc3)[C@@H]2CO)cc1
InChIInChI=1S/C19H23NO4S/c1-15-7-9-17(10-8-15)25(22,23)20-18(19(20)13-21)11-12-24-14-16-5-3-2-4-6-16/h2-10,18-19,21H,11-14H2,1H3/t18-,19+,20?/m1/s1
InChIKeyIEJJOCGYYQEQBQ-LFPSWIHMSA-N
MW361.46 g/mol
LogP2.34
Rot. Bonds8

About [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol

[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol (PubChem CID 102469621) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
PubChem CID102469621
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CCOCc3ccccc3)[C@@H]2CO)cc1
InChIInChI=1S/C19H23NO4S/c1-15-7-9-17(10-8-15)25(22,23)20-18(19(20)13-21)11-12-24-14-16-5-3-2-4-6-16/h2-10,18-19,21H,11-14H2,1H3/t18-,19+,20?/m1/s1
InChIKeyIEJJOCGYYQEQBQ-LFPSWIHMSA-N
XLogP2.34
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
1-(4-methylphenyl)sulfonyl-4-(3-phenylmethoxypropyl)piperidine
CID 162402953
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
(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,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(3aR,7R,7aS)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-7-(2-phenylmethoxyethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 15519452
ethyl 4-methylbenzenesulfonate;2-[2-(2-phenylmethoxyethoxy)ethoxy]ethanol
CID 146318742
(2R,5S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole
CID 101360457
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol?
The IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol (CID 102469621) is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol?
The canonical SMILES for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@H](CCOCc3ccccc3)[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol?
The InChIKey is IEJJOCGYYQEQBQ-LFPSWIHMSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-15-7-9-17(10-8-15)25(22,23)20-18(19(20)13-21)11-12-24-14-16-5-3-2-4-6-16/h2-10,18-19,21H,11-14H2,1H3/t18-,19+,20?/m1/s1.
What are the key properties of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol?
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol has a molecular weight of 361.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol is sourced from PubChem (CID 102469621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).