N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide

C23H21NO3S2 — CID 20530108

IUPACN-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide
SMILESCOc1ccccc1NC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C23H21NO3S2/c1-17(25)23(28-18-11-5-3-6-12-18,29-19-13-7-4-8-14-19)22(26)24-20-15-9-10-16-21(20)27-2/h3-16H,1-2H3,(H,24,26)
InChIKeyDLVZONAJTYYWBL-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.50
Rot. Bonds8

About N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide

N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide (PubChem CID 20530108) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide
PubChem CID20530108
Molecular FormulaC23H21NO3S2
Molecular Weight423.56 g/mol
Exact Mass423.10
IUPAC NameN-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide
SMILESCOc1ccccc1NC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(C)=O
InChIInChI=1S/C23H21NO3S2/c1-17(25)23(28-18-11-5-3-6-12-18,29-19-13-7-4-8-14-19)22(26)24-20-15-9-10-16-21(20)27-2/h3-16H,1-2H3,(H,24,26)
InChIKeyDLVZONAJTYYWBL-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide?
The IUPAC name of N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide (CID 20530108) is N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide is COc1ccccc1NC(=O)C(Sc1ccccc1)(Sc1ccccc1)C(C)=O.
What is the InChIKey of N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide?
The InChIKey is DLVZONAJTYYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-17(25)23(28-18-11-5-3-6-12-18,29-19-13-7-4-8-14-19)22(26)24-20-15-9-10-16-21(20)27-2/h3-16H,1-2H3,(H,24,26).
What are the key properties of N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide?
N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide has a molecular weight of 423.56 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-oxo-2,2-bis(phenylsulfanyl)butanamide is sourced from PubChem (CID 20530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).