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

C25H26N2O3S — CID 2733068

IUPAC3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one
SMILESCC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H26N2O3S/c1-17(2)14-18-10-12-19(13-11-18)23(28)16-25(31-24-9-4-3-8-22(24)26)20-6-5-7-21(15-20)27(29)30/h3-13,15,17,25H,14,16,26H2,1-2H3
InChIKeyLQIUNNAXCPNEBY-UHFFFAOYSA-N
MW434.56 g/mol
LogP6.48
Rot. Bonds9

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

3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one (PubChem CID 2733068) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one
PubChem CID2733068
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one
SMILESCC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H26N2O3S/c1-17(2)14-18-10-12-19(13-11-18)23(28)16-25(31-24-9-4-3-8-22(24)26)20-6-5-7-21(15-20)27(29)30/h3-13,15,17,25H,14,16,26H2,1-2H3
InChIKeyLQIUNNAXCPNEBY-UHFFFAOYSA-N
XLogP6.48
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 56.48
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one (CID 2733068) is 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one is CC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one?
The InChIKey is LQIUNNAXCPNEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-17(2)14-18-10-12-19(13-11-18)23(28)16-25(31-24-9-4-3-8-22(24)26)20-6-5-7-21(15-20)27(29)30/h3-13,15,17,25H,14,16,26H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one?
3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one has a molecular weight of 434.56 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 2733068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).