[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol

C18H21NO4S — CID 15202387

IUPAC[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO)[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-14-7-9-16(10-8-14)24(21,22)19-17(11-20)18(19)13-23-12-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18-,19?/m1/s1
InChIKeyFEZPIRPDMUKOPW-PWCSWUJKSA-N
MW347.44 g/mol
LogP1.95
Rot. Bonds7

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

[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol (PubChem CID 15202387) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol
PubChem CID15202387
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO)[C@H]2COCc2ccccc2)cc1
InChIInChI=1S/C18H21NO4S/c1-14-7-9-16(10-8-14)24(21,22)19-17(11-20)18(19)13-23-12-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18-,19?/m1/s1
InChIKeyFEZPIRPDMUKOPW-PWCSWUJKSA-N
XLogP1.95
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol?
The IUPAC name of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol (CID 15202387) is [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol?
The canonical SMILES for [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@H](CO)[C@H]2COCc2ccccc2)cc1.
What is the InChIKey of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol?
The InChIKey is FEZPIRPDMUKOPW-PWCSWUJKSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-14-7-9-16(10-8-14)24(21,22)19-17(11-20)18(19)13-23-12-15-5-3-2-4-6-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18-,19?/m1/s1.
What are the key properties of [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol?
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol has a molecular weight of 347.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]methanol is sourced from PubChem (CID 15202387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).