(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

C22H20N2O3S — CID 6977327

IUPAC(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-15-6-8-16(9-7-15)20(25)14-22(28-21-5-3-2-4-19(21)23)17-10-12-18(13-11-17)24(26)27/h2-13,22H,14,23H2,1H3/t22-/m0/s1
InChIKeyUXGRKXNPHOMTIW-QFIPXVFZSA-N
MW392.48 g/mol
LogP5.59
Rot. Bonds7

About (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one

(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (PubChem CID 6977327) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
PubChem CID6977327
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
SMILESCc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-15-6-8-16(9-7-15)20(25)14-22(28-21-5-3-2-4-19(21)23)17-10-12-18(13-11-17)24(26)27/h2-13,22H,14,23H2,1H3/t22-/m0/s1
InChIKeyUXGRKXNPHOMTIW-QFIPXVFZSA-N
XLogP5.59
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 2129982
3-(2-hydroxyethylsulfanyl)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 3904209
(3R)-3-(2-aminophenyl)sulfanyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 1212518
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate
CID 42643699
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 2733066
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
CID 2731559
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one (CID 6977327) is (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The canonical SMILES for (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is Cc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
The InChIKey is UXGRKXNPHOMTIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-6-8-16(9-7-15)20(25)14-22(28-21-5-3-2-4-19(21)23)17-10-12-18(13-11-17)24(26)27/h2-13,22H,14,23H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one?
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one has a molecular weight of 392.48 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 6977327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).