1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one

C23H23NO3S — CID 46930863

IUPAC1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-2-3-13-21(25)23-22(19-15-14-17-9-7-8-10-18(17)16-19)24(23)28(26,27)20-11-5-4-6-12-20/h4-12,14-16,22-23H,2-3,13H2,1H3/t22-,23+,24?/m1/s1
InChIKeyFYHKMBYHWMEWRF-NHIDMIJISA-N
MW393.51 g/mol
LogP4.71
Rot. Bonds7

About 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one

1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one (PubChem CID 46930863) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one
PubChem CID46930863
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one
SMILESCCCCC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-2-3-13-21(25)23-22(19-15-14-17-9-7-8-10-18(17)16-19)24(23)28(26,27)20-11-5-4-6-12-20/h4-12,14-16,22-23H,2-3,13H2,1H3/t22-,23+,24?/m1/s1
InChIKeyFYHKMBYHWMEWRF-NHIDMIJISA-N
XLogP4.71
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11560493
Phenyl(3-phenyl-1-(phenylsulfonyl)-2-aziridinyl)methanone
CID 389290
2,2-Dimethyl-1-[3-(p-tolyl)-1-(p-tolylsulfonyl)aziridin-2-yl]propan-1-one
CID 389292
Aziridine, 2-benzoyl-1-[(4-methylphenyl)sulfonyl]-3-phenyl-, (2S,3R)-
CID 10429680
Aziridine, 1-[(4-methylphenyl)sulfonyl]-2-(2-naphthalenyl)-
CID 10448878
(2S,3R)-1-Tosyl-2-acetyl-3-phenylaziridine
CID 10495554
(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylaziridine
CID 102158483
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155537003
Phenyl(3-phenyl-1-tosylaziridin-2-yl)methanone
CID 10714613
1-[2-Methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]ethanone
CID 10806250
Aziridine, 2-benzoyl-1-[(4-methylphenyl)sulfonyl]-3-phenyl-, (2R,3S)-
CID 11646540
4-methyl-N-[(1R)-2-methylidene-1-naphthalen-2-yl-3-oxobutyl]benzenesulfonamide
CID 12164333

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one?
The IUPAC name of 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one (CID 46930863) is 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one.
What is the SMILES notation for 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one?
The canonical SMILES for 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one is CCCCC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one?
The InChIKey is FYHKMBYHWMEWRF-NHIDMIJISA-N. The full InChI is InChI=1S/C23H23NO3S/c1-2-3-13-21(25)23-22(19-15-14-17-9-7-8-10-18(17)16-19)24(23)28(26,27)20-11-5-4-6-12-20/h4-12,14-16,22-23H,2-3,13H2,1H3/t22-,23+,24?/m1/s1.
What are the key properties of 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one?
1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one has a molecular weight of 393.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-1-(benzenesulfonyl)-3-naphthalen-2-ylaziridin-2-yl]pentan-1-one is sourced from PubChem (CID 46930863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).