(2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine

C34H36N2O6S2 — CID 11983887

IUPAC(2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2[C@H]([C@@H]3[C@H](COCc4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H36N2O6S2/c1-25-13-17-29(18-14-25)43(37,38)35-31(23-41-21-27-9-5-3-6-10-27)33(35)34-32(24-42-22-28-11-7-4-8-12-28)36(34)44(39,40)30-19-15-26(2)16-20-30/h3-20,31-34H,21-24H2,1-2H3/t31-,32-,33-,34-,35?,36?/m0/s1
InChIKeyUJQIWNWJTXYGOA-AEEHPLFFSA-N
MW632.80 g/mol
LogP4.92
Rot. Bonds13

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

(2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine (PubChem CID 11983887) has the molecular formula C34H36N2O6S2 and a molecular weight of 632.80 g/mol. Its IUPAC name is (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine.

Molecular Properties

Compound Name(2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine
PubChem CID11983887
Molecular FormulaC34H36N2O6S2
Molecular Weight632.80 g/mol
Exact Mass632.20
IUPAC Name(2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2[C@H]([C@@H]3[C@H](COCc4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)[C@@H]2COCc2ccccc2)cc1
InChIInChI=1S/C34H36N2O6S2/c1-25-13-17-29(18-14-25)43(37,38)35-31(23-41-21-27-9-5-3-6-10-27)33(35)34-32(24-42-22-28-11-7-4-8-12-28)36(34)44(39,40)30-19-15-26(2)16-20-30/h3-20,31-34H,21-24H2,1-2H3/t31-,32-,33-,34-,35?,36?/m0/s1
InChIKeyUJQIWNWJTXYGOA-AEEHPLFFSA-N
XLogP4.92
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.80
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine?
The IUPAC name of (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine (CID 11983887) is (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine.
What is the SMILES notation for (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine?
The canonical SMILES for (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine is Cc1ccc(S(=O)(=O)N2[C@H]([C@@H]3[C@H](COCc4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)[C@@H]2COCc2ccccc2)cc1.
What is the InChIKey of (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine?
The InChIKey is UJQIWNWJTXYGOA-AEEHPLFFSA-N. The full InChI is InChI=1S/C34H36N2O6S2/c1-25-13-17-29(18-14-25)43(37,38)35-31(23-41-21-27-9-5-3-6-10-27)33(35)34-32(24-42-22-28-11-7-4-8-12-28)36(34)44(39,40)30-19-15-26(2)16-20-30/h3-20,31-34H,21-24H2,1-2H3/t31-,32-,33-,34-,35?,36?/m0/s1.
What are the key properties of (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine?
(2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine has a molecular weight of 632.80 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4-methylphenyl)sulfonyl-2-[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(phenylmethoxymethyl)aziridin-2-yl]-3-(phenylmethoxymethyl)aziridine is sourced from PubChem (CID 11983887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).