3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one

C25H26ClNOS — CID 2733066

IUPAC3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H26ClNOS/c1-17(2)15-18-7-9-19(10-8-18)23(28)16-25(20-11-13-21(26)14-12-20)29-24-6-4-3-5-22(24)27/h3-14,17,25H,15-16,27H2,1-2H3
InChIKeyFWUABUZBXWBWGF-UHFFFAOYSA-N
MW424.01 g/mol
LogP7.23
Rot. Bonds8

About 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one

3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one (PubChem CID 2733066) has the molecular formula C25H26ClNOS and a molecular weight of 424.01 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
PubChem CID2733066
Molecular FormulaC25H26ClNOS
Molecular Weight424.01 g/mol
Exact Mass423.14
IUPAC Name3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H26ClNOS/c1-17(2)15-18-7-9-19(10-8-18)23(28)16-25(20-11-13-21(26)14-12-20)29-24-6-4-3-5-22(24)27/h3-14,17,25H,15-16,27H2,1-2H3
InChIKeyFWUABUZBXWBWGF-UHFFFAOYSA-N
XLogP7.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2-aminophenyl)sulfanyl-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 6962251
3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]propan-1-one
CID 56696437
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
3-(2-aminophenyl)sulfanyl-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylpropan-1-one
CID 2731559
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-1-one
CID 27017485
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 7022554
3-(2-hydroxyphenyl)sulfanyl-1,3-diphenylpropan-1-one
CID 86096922
(3S)-3-(4-chlorophenyl)sulfanyl-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 7021259
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one (CID 2733066) is 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one is CC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one?
The InChIKey is FWUABUZBXWBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNOS/c1-17(2)15-18-7-9-19(10-8-18)23(28)16-25(20-11-13-21(26)14-12-20)29-24-6-4-3-5-22(24)27/h3-14,17,25H,15-16,27H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one?
3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one has a molecular weight of 424.01 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-3-(4-chlorophenyl)-1-[4-(2-methylpropyl)phenyl]propan-1-one is sourced from PubChem (CID 2733066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).