N-(6-iodohexyl)-3-methylsulfonylbenzamide

C14H20INO3S — CID 107848585

IUPACN-(6-iodohexyl)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCCCCCCI)c1
InChIInChI=1S/C14H20INO3S/c1-20(18,19)13-8-6-7-12(11-13)14(17)16-10-5-3-2-4-9-15/h6-8,11H,2-5,9-10H2,1H3,(H,16,17)
InChIKeyWKLHVODGVBKCDV-UHFFFAOYSA-N
MW409.29 g/mol
LogP2.82
Rot. Bonds8

About N-(6-iodohexyl)-3-methylsulfonylbenzamide

N-(6-iodohexyl)-3-methylsulfonylbenzamide (PubChem CID 107848585) has the molecular formula C14H20INO3S and a molecular weight of 409.29 g/mol. Its IUPAC name is N-(6-iodohexyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-3-methylsulfonylbenzamide
PubChem CID107848585
Molecular FormulaC14H20INO3S
Molecular Weight409.29 g/mol
Exact Mass409.02
IUPAC NameN-(6-iodohexyl)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NCCCCCCI)c1
InChIInChI=1S/C14H20INO3S/c1-20(18,19)13-8-6-7-12(11-13)14(17)16-10-5-3-2-4-9-15/h6-8,11H,2-5,9-10H2,1H3,(H,16,17)
InChIKeyWKLHVODGVBKCDV-UHFFFAOYSA-N
XLogP2.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
N-(3,3-diphenylpropyl)-3-methylsulfonylbenzamide
CID 26881037
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
N-(5-iodopentyl)-3,4-dimethylbenzamide
CID 107322453
3-(ethylsulfamoyl)-N-hexylbenzamide
CID 46538065
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
N-bromo-3-methylsulfonylbenzamide
CID 174925666
3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469
N-(6-iodohexyl)-3,5-dimethylbenzamide
CID 107848408
3-[[3-(3-sulfopropylcarbamoyl)benzoyl]amino]propane-1-sulfonic acid
CID 59745137

Frequently Asked Questions

What is the IUPAC name of N-(6-iodohexyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(6-iodohexyl)-3-methylsulfonylbenzamide (CID 107848585) is N-(6-iodohexyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(6-iodohexyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(6-iodohexyl)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NCCCCCCI)c1.
What is the InChIKey of N-(6-iodohexyl)-3-methylsulfonylbenzamide?
The InChIKey is WKLHVODGVBKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20INO3S/c1-20(18,19)13-8-6-7-12(11-13)14(17)16-10-5-3-2-4-9-15/h6-8,11H,2-5,9-10H2,1H3,(H,16,17).
What are the key properties of N-(6-iodohexyl)-3-methylsulfonylbenzamide?
N-(6-iodohexyl)-3-methylsulfonylbenzamide has a molecular weight of 409.29 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 107848585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).