methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate

C11H12N2O6S — CID 102155324

IUPACmethyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c1-11(10(14)19-2)7-12(11)20(17,18)9-5-3-8(4-6-9)13(15)16/h3-6H,7H2,1-2H3/t11-,12?/m1/s1
InChIKeyNSOZSCPNEWXYKP-JHJMLUEUSA-N
MW300.29 g/mol
LogP0.53
Rot. Bonds4

About methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate

methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate (PubChem CID 102155324) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
PubChem CID102155324
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Namemethyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c1-11(10(14)19-2)7-12(11)20(17,18)9-5-3-8(4-6-9)13(15)16/h3-6H,7H2,1-2H3/t11-,12?/m1/s1
InChIKeyNSOZSCPNEWXYKP-JHJMLUEUSA-N
XLogP0.53
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.53
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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Related Compounds

methyl 1-[4-(4-nitrophenyl)sulfonyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl]cyclobutane-1-carboxylate
CID 178167671
dimethyl (2S,4R)-4-tert-butylsulfanyl-1-(4-nitrophenyl)sulfonylpyrrolidine-2,4-dicarboxylate
CID 139095675
methyl (1R,4S,6S)-4,6-dimethyl-3-(4-methylphenyl)sulfonyl-1-[(Z)-2-trimethylsilylethenyl]-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 132548314
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
methyl (2R,3S,6S,7R)-1-(4-nitrophenyl)sulfonyloxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylate
CID 139191139
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
tert-butyl 2-(4-nitrophenyl)sulfonyl-2,10-diazadispiro[2.0.44.43]dodecane-10-carboxylate
CID 175786571
1-(4-tert-butylphenyl)sulfonyl-2,2-dimethyl-4-(4-nitrophenyl)piperazine
CID 23648666
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
3,4-diethyl-3-(3-methoxy-3-oxoprop-1-enyl)-1-(4-nitrophenyl)sulfonylazetidine-2,2-dicarboxylic acid
CID 175548093
1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine
CID 10627405
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate (CID 102155324) is methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate is COC(=O)[C@@]1(C)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is NSOZSCPNEWXYKP-JHJMLUEUSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-11(10(14)19-2)7-12(11)20(17,18)9-5-3-8(4-6-9)13(15)16/h3-6H,7H2,1-2H3/t11-,12?/m1/s1.
What are the key properties of methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate?
methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 300.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-methyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 102155324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).