(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine

C17H17FN2O4S — CID 162402397

IUPAC(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2[C@@](C)(F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17FN2O4S/c1-12-3-9-15(10-4-12)25(23,24)19-11-16(19)17(2,18)13-5-7-14(8-6-13)20(21)22/h3-10,16H,11H2,1-2H3/t16-,17-,19?/m0/s1
InChIKeyWCTOHTFLBIAIGZ-YGYNJSFOSA-N
MW364.40 g/mol
LogP3.16
Rot. Bonds5

About (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine

(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 162402397) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine
PubChem CID162402397
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]2[C@@](C)(F)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17FN2O4S/c1-12-3-9-15(10-4-12)25(23,24)19-11-16(19)17(2,18)13-5-7-14(8-6-13)20(21)22/h3-10,16H,11H2,1-2H3/t16-,17-,19?/m0/s1
InChIKeyWCTOHTFLBIAIGZ-YGYNJSFOSA-N
XLogP3.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine (CID 162402397) is (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine is Cc1ccc(S(=O)(=O)N2C[C@H]2[C@@](C)(F)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is WCTOHTFLBIAIGZ-YGYNJSFOSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-12-3-9-15(10-4-12)25(23,24)19-11-16(19)17(2,18)13-5-7-14(8-6-13)20(21)22/h3-10,16H,11H2,1-2H3/t16-,17-,19?/m0/s1.
What are the key properties of (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine?
(2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 364.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-1-fluoro-1-(4-nitrophenyl)ethyl]-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 162402397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).