(3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one

C22H19NO5S — CID 72793407

IUPAC(3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19NO5S/c1-16-7-13-20(14-8-16)29(27,28)22(15-21(24)17-5-3-2-4-6-17)18-9-11-19(12-10-18)23(25)26/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeyUTDDSPYJKNDDKV-QFIPXVFZSA-N
MW409.46 g/mol
LogP4.69
Rot. Bonds7

About (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one

(3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one (PubChem CID 72793407) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
PubChem CID72793407
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H19NO5S/c1-16-7-13-20(14-8-16)29(27,28)22(15-21(24)17-5-3-2-4-6-17)18-9-11-19(12-10-18)23(25)26/h2-14,22H,15H2,1H3/t22-/m0/s1
InChIKeyUTDDSPYJKNDDKV-QFIPXVFZSA-N
XLogP4.69
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.69
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'}

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Related Compounds

Acetophenone, 2-((p-nitrophenyl)thio)-
CID 36307
2-[(4-Methylphenyl)sulfonyl]-1-(4-nitrophenyl)ethan-1-one
CID 2728810
Benzoic acid, p-nitrothio-, S-(p-tolyl) ester
CID 34166
3-((4-Methylphenyl)sulfonyl)-1-(3-nitrophenyl)-1-propanone
CID 4671958
1,3-Diarylprop-2-yn-1-one, 26b
CID 11537225
1-(4-Nitrophenyl)-2-(phenylsulfonyl)ethanone
CID 11141268
Mls003106868
CID 300908
6-Methyl-2-(3-nitrophenyl)thiochromen-4-one
CID 10494225
S-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11667696
4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
Mls003106867
CID 300907
Mls003170995
CID 335135

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The IUPAC name of (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one (CID 72793407) is (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The canonical SMILES for (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one is Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
The InChIKey is UTDDSPYJKNDDKV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-16-7-13-20(14-8-16)29(27,28)22(15-21(24)17-5-3-2-4-6-17)18-9-11-19(12-10-18)23(25)26/h2-14,22H,15H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one?
(3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one has a molecular weight of 409.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 72793407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).