2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide

C17H18INO3S — CID 42945982

IUPAC2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccccc1I
InChIInChI=1S/C17H18INO3S/c1-12(13-8-10-14(11-9-13)23(3,21)22)19(2)17(20)15-6-4-5-7-16(15)18/h4-12H,1-3H3
InChIKeyCOVXIOQMCUDVRH-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.53
Rot. Bonds4

About 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide

2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 42945982) has the molecular formula C17H18INO3S and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
PubChem CID42945982
Molecular FormulaC17H18INO3S
Molecular Weight443.31 g/mol
Exact Mass443.01
IUPAC Name2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccccc1I
InChIInChI=1S/C17H18INO3S/c1-12(13-8-10-14(11-9-13)23(3,21)22)19(2)17(20)15-6-4-5-7-16(15)18/h4-12H,1-3H3
InChIKeyCOVXIOQMCUDVRH-UHFFFAOYSA-N
XLogP3.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide (CID 42945982) is 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1ccccc1I.
What is the InChIKey of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is COVXIOQMCUDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO3S/c1-12(13-8-10-14(11-9-13)23(3,21)22)19(2)17(20)15-6-4-5-7-16(15)18/h4-12H,1-3H3.
What are the key properties of 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide?
2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 443.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 42945982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).