1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine

C15H14N2O5S — CID 54576608

IUPAC1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC2COc2ccccc2)cc1
InChIInChI=1S/C15H14N2O5S/c18-17(19)12-6-8-15(9-7-12)23(20,21)16-10-13(16)11-22-14-4-2-1-3-5-14/h1-9,13H,10-11H2
InChIKeyKLUJRLUCRKLRSH-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.05
Rot. Bonds6

About 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine

1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine (PubChem CID 54576608) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
PubChem CID54576608
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CC2COc2ccccc2)cc1
InChIInChI=1S/C15H14N2O5S/c18-17(19)12-6-8-15(9-7-12)23(20,21)16-10-13(16)11-22-14-4-2-1-3-5-14/h1-9,13H,10-11H2
InChIKeyKLUJRLUCRKLRSH-UHFFFAOYSA-N
XLogP2.05
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.05
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'}

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Related Compounds

(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329683
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
[(2R,5S)-2-(bromomethyl)-4-(4-nitrophenyl)sulfonyl-5-propan-2-ylpiperazin-1-yl]-phenylmethanone
CID 102213286
1-(benzenesulfonyl)-N-[4-(4-nitrophenoxy)butan-2-yl]pyrrolidine-2-carboxamide
CID 21364442
(2R)-N-benzyl-1-(4-nitrophenyl)sulfonylaziridine-2-carboxamide
CID 102025765
(3R,4R,5R)-4-methyl-1-(4-nitrophenyl)sulfonyl-5-phenylpyrrolidine-3-carbaldehyde
CID 164685178
2-benzyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 74955238
(2S)-2-(2-chlorophenyl)-1-(4-nitrophenyl)sulfonylaziridine
CID 71416019
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
prop-2-enyl (2R,5S)-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonyl-2-phenylpiperazine-1-carboxylate
CID 162409329

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine?
The IUPAC name of 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine (CID 54576608) is 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CC2COc2ccccc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine?
The InChIKey is KLUJRLUCRKLRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c18-17(19)12-6-8-15(9-7-12)23(20,21)16-10-13(16)11-22-14-4-2-1-3-5-14/h1-9,13H,10-11H2.
What are the key properties of 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine?
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine has a molecular weight of 334.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine is sourced from PubChem (CID 54576608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).