(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine

C16H16N2O5S — CID 89348821

IUPAC(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine
SMILESCOc1cccc([C@H]2[C@H](C)N2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O5S/c1-11-16(12-4-3-5-14(10-12)23-2)17(11)24(21,22)15-8-6-13(7-9-15)18(19)20/h3-11,16H,1-2H3/t11-,16+,17?/m0/s1
InChIKeyHJXNUPNTCSUHLI-QNQDRUDJSA-N
MW348.38 g/mol
LogP2.74
Rot. Bonds5

About (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine

(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine (PubChem CID 89348821) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine.

Molecular Properties

Compound Name(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine
PubChem CID89348821
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine
SMILESCOc1cccc([C@H]2[C@H](C)N2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N2O5S/c1-11-16(12-4-3-5-14(10-12)23-2)17(11)24(21,22)15-8-6-13(7-9-15)18(19)20/h3-11,16H,1-2H3/t11-,16+,17?/m0/s1
InChIKeyHJXNUPNTCSUHLI-QNQDRUDJSA-N
XLogP2.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
6-methoxy-1-(4-nitrophenyl)sulfonyl-2H-quinoline
CID 135068499
N-[2,2-dimethoxy-1-(3-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 162373676

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine?
The IUPAC name of (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine (CID 89348821) is (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine.
What is the SMILES notation for (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine?
The canonical SMILES for (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine is COc1cccc([C@H]2[C@H](C)N2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine?
The InChIKey is HJXNUPNTCSUHLI-QNQDRUDJSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-11-16(12-4-3-5-14(10-12)23-2)17(11)24(21,22)15-8-6-13(7-9-15)18(19)20/h3-11,16H,1-2H3/t11-,16+,17?/m0/s1.
What are the key properties of (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine?
(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine has a molecular weight of 348.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine is sourced from PubChem (CID 89348821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).