(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine

C26H36N2O6S2 — CID 102287943

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2[C@@H](OC(C)C)[C@H](OC(C)C)[C@@H]2CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36N2O6S2/c1-17(2)33-25(23-15-27(23)35(29,30)21-11-7-19(5)8-12-21)26(34-18(3)4)24-16-28(24)36(31,32)22-13-9-20(6)10-14-22/h7-14,17-18,23-26H,15-16H2,1-6H3/t23-,24-,25+,26+,27?,28?/m0/s1
InChIKeyMUACUVFRFVOGGJ-JSCDBZNJSA-N
MW536.72 g/mol
LogP3.34
Rot. Bonds11

About (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine

(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine (PubChem CID 102287943) has the molecular formula C26H36N2O6S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine
PubChem CID102287943
Molecular FormulaC26H36N2O6S2
Molecular Weight536.72 g/mol
Exact Mass536.20
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2[C@@H](OC(C)C)[C@H](OC(C)C)[C@@H]2CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36N2O6S2/c1-17(2)33-25(23-15-27(23)35(29,30)21-11-7-19(5)8-12-21)26(34-18(3)4)24-16-28(24)36(31,32)22-13-9-20(6)10-14-22/h7-14,17-18,23-26H,15-16H2,1-6H3/t23-,24-,25+,26+,27?,28?/m0/s1
InChIKeyMUACUVFRFVOGGJ-JSCDBZNJSA-N
XLogP3.34
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 53.34
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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Related Compounds

(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
CID 155605857
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
2-(3-iodopropyl)-1-(4-methylphenyl)sulfonylaziridine
CID 101168163
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine (CID 102287943) is (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine is Cc1ccc(S(=O)(=O)N2C[C@H]2[C@@H](OC(C)C)[C@H](OC(C)C)[C@@H]2CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine?
The InChIKey is MUACUVFRFVOGGJ-JSCDBZNJSA-N. The full InChI is InChI=1S/C26H36N2O6S2/c1-17(2)33-25(23-15-27(23)35(29,30)21-11-7-19(5)8-12-21)26(34-18(3)4)24-16-28(24)36(31,32)22-13-9-20(6)10-14-22/h7-14,17-18,23-26H,15-16H2,1-6H3/t23-,24-,25+,26+,27?,28?/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine?
(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine has a molecular weight of 536.72 g/mol, XLogP of 3.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine is sourced from PubChem (CID 102287943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).