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

C17H18INO3S — CID 132672756

IUPAC2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1ccccc1I)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18INO3S/c1-3-16(12-8-10-13(11-9-12)23(2,21)22)19-17(20)14-6-4-5-7-15(14)18/h4-11,16H,3H2,1-2H3,(H,19,20)
InChIKeyJAKCBFLUQIODNO-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.58
Rot. Bonds5

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

2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide (PubChem CID 132672756) has the molecular formula C17H18INO3S and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
PubChem CID132672756
Molecular FormulaC17H18INO3S
Molecular Weight443.31 g/mol
Exact Mass443.01
IUPAC Name2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
SMILESCCC(NC(=O)c1ccccc1I)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C17H18INO3S/c1-3-16(12-8-10-13(11-9-12)23(2,21)22)19-17(20)14-6-4-5-7-15(14)18/h4-11,16H,3H2,1-2H3,(H,19,20)
InChIKeyJAKCBFLUQIODNO-UHFFFAOYSA-N
XLogP3.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(methylsulfonyl)amino]-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
CID 132667426
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
1-[1-(4-methylsulfonylphenyl)propyl]-3-phenylurea
CID 50944728
2-methyl-N-[1-(4-methylsulfonylphenyl)propyl]propanamide
CID 133265262
1-methyl-N-[1-(4-methylsulfonylphenyl)propyl]pyrrole-2-carboxamide
CID 131919960
2,2-dimethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]propanamide
CID 95706556
N-[(1R)-2-hydroxy-1-phenylethyl]-2-iodobenzamide
CID 103772803
3,4-dimethyl-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
CID 133161748
2-chloro-4-(methanesulfonamido)-N-[1-(4-methylsulfonylphenyl)propyl]benzamide
CID 132673292
N-butan-2-yl-2-iodobenzamide
CID 3344108
3-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]furan-2-carboxamide
CID 95192549
2-(dimethylamino)-4-methyl-N-[1-(4-methylsulfonylphenyl)propyl]pyrimidine-5-carboxamide
CID 72939948

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide?
The IUPAC name of 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide (CID 132672756) is 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide.
What is the SMILES notation for 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide?
The canonical SMILES for 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide is CCC(NC(=O)c1ccccc1I)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide?
The InChIKey is JAKCBFLUQIODNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO3S/c1-3-16(12-8-10-13(11-9-12)23(2,21)22)19-17(20)14-6-4-5-7-15(14)18/h4-11,16H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide?
2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide has a molecular weight of 443.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[1-(4-methylsulfonylphenyl)propyl]benzamide is sourced from PubChem (CID 132672756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).