(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine

C24H30N2O4S — CID 11732934

IUPAC(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
SMILESC=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](CC(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H30N2O4S/c1-15(2)10-22-14-23(19(6)20-8-7-9-21(13-20)26(27)28)25(22)31(29,30)24-17(4)11-16(3)12-18(24)5/h7-9,11-13,15,22-23H,6,10,14H2,1-5H3/t22-,23-/m0/s1
InChIKeyXCOGCUVIWZJHSN-GOTSBHOMSA-N
MW442.58 g/mol
LogP5.41
Rot. Bonds7

About (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine

(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine (PubChem CID 11732934) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
PubChem CID11732934
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine
SMILESC=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](CC(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C24H30N2O4S/c1-15(2)10-22-14-23(19(6)20-8-7-9-21(13-20)26(27)28)25(22)31(29,30)24-17(4)11-16(3)12-18(24)5/h7-9,11-13,15,22-23H,6,10,14H2,1-5H3/t22-,23-/m0/s1
InChIKeyXCOGCUVIWZJHSN-GOTSBHOMSA-N
XLogP5.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.41
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'}

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Related Compounds

1-(3-nitrophenyl)ethenol
CID 12600881
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
1-(2,4-dimethylphenyl)sulfonyl-4-[1-(3-nitrophenyl)ethyl]piperazine
CID 24679993
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
(2-methylpropylamino) 3-nitrobenzoate
CID 91037991
N-(2-methyl-5-nitrophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55522382
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
azane;1-methyl-3-nitrobenzene
CID 174504430
(NE)-N-[2-ethylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 102550889
[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
CID 139773353

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The IUPAC name of (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine (CID 11732934) is (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine.
What is the SMILES notation for (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The canonical SMILES for (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine is C=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C[C@H](CC(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
The InChIKey is XCOGCUVIWZJHSN-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-15(2)10-22-14-23(19(6)20-8-7-9-21(13-20)26(27)28)25(22)31(29,30)24-17(4)11-16(3)12-18(24)5/h7-9,11-13,15,22-23H,6,10,14H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine?
(2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine has a molecular weight of 442.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(2-methylpropyl)-4-[1-(3-nitrophenyl)ethenyl]-1-(2,4,6-trimethylphenyl)sulfonylazetidine is sourced from PubChem (CID 11732934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).