[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol

C20H22N2O3S — CID 102101105

IUPAC[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO)[C@@H]2Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)26(24,25)22-19(20(22)13-23)11-15-12-21(2)18-6-4-3-5-17(15)18/h3-10,12,19-20,23H,11,13H2,1-2H3/t19-,20+,22?/m0/s1
InChIKeyPBQODQQQIZDQQX-RJKSWSIASA-N
MW370.47 g/mol
LogP2.46
Rot. Bonds5

About [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol

[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol (PubChem CID 102101105) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
PubChem CID102101105
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO)[C@@H]2Cc2cn(C)c3ccccc23)cc1
InChIInChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)26(24,25)22-19(20(22)13-23)11-15-12-21(2)18-6-4-3-5-17(15)18/h3-10,12,19-20,23H,11,13H2,1-2H3/t19-,20+,22?/m0/s1
InChIKeyPBQODQQQIZDQQX-RJKSWSIASA-N
XLogP2.46
TPSA62.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indole
CID 118886856
2-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonyl-3-propan-2-ylindole
CID 118885461
1-methyl-3-(4-methylphenyl)indole
CID 58931542
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(2-phenylmethoxyethyl)aziridin-2-yl]methanol
CID 102469621
2-(1-methylindol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 4523425
N-(3,5-dimethoxyphenyl)-N-[(Z)-2-iodo-3-(1-methylindol-3-yl)prop-1-enyl]-4-methylbenzenesulfonamide
CID 132547171
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
3-(benzenesulfonylmethyl)-1-methylindole
CID 146164754
2-(1-methylindol-3-yl)-1,1-bis(4-methylphenyl)ethanol
CID 165375490
[1-(1-methylindol-3-yl)sulfonylazetidin-3-yl]methanol
CID 171459557

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol (CID 102101105) is [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@H](CO)[C@@H]2Cc2cn(C)c3ccccc23)cc1.
What is the InChIKey of [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
The InChIKey is PBQODQQQIZDQQX-RJKSWSIASA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14-7-9-16(10-8-14)26(24,25)22-19(20(22)13-23)11-15-12-21(2)18-6-4-3-5-17(15)18/h3-10,12,19-20,23H,11,13H2,1-2H3/t19-,20+,22?/m0/s1.
What are the key properties of [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol?
[(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol has a molecular weight of 370.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(1-methylindol-3-yl)methyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol is sourced from PubChem (CID 102101105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).