N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide

C22H20INO3S — CID 138967907

IUPACN-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)c2ccccc2)C(I)c2ccccc2)cc1
InChIInChI=1S/C22H20INO3S/c1-16-12-14-19(15-13-16)28(26,27)24-21(20(23)17-8-4-2-5-9-17)22(25)18-10-6-3-7-11-18/h2-15,20-21,24H,1H3
InChIKeyDXLSIPWVJVCEOH-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.70
Rot. Bonds7

About N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide

N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide (PubChem CID 138967907) has the molecular formula C22H20INO3S and a molecular weight of 505.38 g/mol. Its IUPAC name is N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide
PubChem CID138967907
Molecular FormulaC22H20INO3S
Molecular Weight505.38 g/mol
Exact Mass505.02
IUPAC NameN-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)c2ccccc2)C(I)c2ccccc2)cc1
InChIInChI=1S/C22H20INO3S/c1-16-12-14-19(15-13-16)28(26,27)24-21(20(23)17-8-4-2-5-9-17)22(25)18-10-6-3-7-11-18/h2-15,20-21,24H,1H3
InChIKeyDXLSIPWVJVCEOH-UHFFFAOYSA-N
XLogP4.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide (CID 138967907) is N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(=O)c2ccccc2)C(I)c2ccccc2)cc1.
What is the InChIKey of N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is DXLSIPWVJVCEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20INO3S/c1-16-12-14-19(15-13-16)28(26,27)24-21(20(23)17-8-4-2-5-9-17)22(25)18-10-6-3-7-11-18/h2-15,20-21,24H,1H3.
What are the key properties of N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide?
N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 505.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-3-oxo-1,3-diphenylpropan-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 138967907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).