N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide

C11H16INO3S — CID 113320165

IUPACN-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCC(O)CCN(C)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C11H16INO3S/c1-9(14)7-8-13(2)17(15,16)11-5-3-10(12)4-6-11/h3-6,9,14H,7-8H2,1-2H3
InChIKeyUBNWUQRWHVQGQR-UHFFFAOYSA-N
MW369.22 g/mol
LogP1.68
Rot. Bonds5

About N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide

N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide (PubChem CID 113320165) has the molecular formula C11H16INO3S and a molecular weight of 369.22 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
PubChem CID113320165
Molecular FormulaC11H16INO3S
Molecular Weight369.22 g/mol
Exact Mass368.99
IUPAC NameN-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCC(O)CCN(C)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C11H16INO3S/c1-9(14)7-8-13(2)17(15,16)11-5-3-10(12)4-6-11/h3-6,9,14H,7-8H2,1-2H3
InChIKeyUBNWUQRWHVQGQR-UHFFFAOYSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide (CID 113320165) is N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide is CC(O)CCN(C)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide?
The InChIKey is UBNWUQRWHVQGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO3S/c1-9(14)7-8-13(2)17(15,16)11-5-3-10(12)4-6-11/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide?
N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide has a molecular weight of 369.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide is sourced from PubChem (CID 113320165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).