N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide

C16H18INO3S — CID 11597188

IUPACN-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCO)c1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C16H18INO3S/c17-16-6-2-1-5-15(16)13-7-9-14(10-8-13)22(20,21)18-11-3-4-12-19/h1-2,5-10,18-19H,3-4,11-12H2
InChIKeyCAUWQGUYOVTVCF-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.01
Rot. Bonds7

About N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide

N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide (PubChem CID 11597188) has the molecular formula C16H18INO3S and a molecular weight of 431.30 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide
PubChem CID11597188
Molecular FormulaC16H18INO3S
Molecular Weight431.30 g/mol
Exact Mass431.01
IUPAC NameN-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide
SMILESO=S(=O)(NCCCCO)c1ccc(-c2ccccc2I)cc1
InChIInChI=1S/C16H18INO3S/c17-16-6-2-1-5-15(16)13-7-9-14(10-8-13)22(20,21)18-11-3-4-12-19/h1-2,5-10,18-19H,3-4,11-12H2
InChIKeyCAUWQGUYOVTVCF-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide?
The IUPAC name of N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide (CID 11597188) is N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide?
The canonical SMILES for N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide is O=S(=O)(NCCCCO)c1ccc(-c2ccccc2I)cc1.
What is the InChIKey of N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide?
The InChIKey is CAUWQGUYOVTVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO3S/c17-16-6-2-1-5-15(16)13-7-9-14(10-8-13)22(20,21)18-11-3-4-12-19/h1-2,5-10,18-19H,3-4,11-12H2.
What are the key properties of N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide?
N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide has a molecular weight of 431.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-4-(2-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 11597188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).