methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate

C17H16N2O6S — CID 15981845

IUPACmethyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6S/c1-25-16(20)17(11-13-7-3-2-4-8-13)12-18(17)26(23,24)15-10-6-5-9-14(15)19(21)22/h2-10H,11-12H2,1H3/t17-,18?/m1/s1
InChIKeyCNCDXCYGHFRXOG-QNSVNVJESA-N
MW376.39 g/mol
LogP1.75
Rot. Bonds6

About methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate

methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate (PubChem CID 15981845) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
PubChem CID15981845
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Namemethyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6S/c1-25-16(20)17(11-13-7-3-2-4-8-13)12-18(17)26(23,24)15-10-6-5-9-14(15)19(21)22/h2-10H,11-12H2,1H3/t17-,18?/m1/s1
InChIKeyCNCDXCYGHFRXOG-QNSVNVJESA-N
XLogP1.75
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate (CID 15981845) is methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is CNCDXCYGHFRXOG-QNSVNVJESA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-25-16(20)17(11-13-7-3-2-4-8-13)12-18(17)26(23,24)15-10-6-5-9-14(15)19(21)22/h2-10H,11-12H2,1H3/t17-,18?/m1/s1.
What are the key properties of methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate?
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 376.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 15981845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).