N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide

C15H16INO3S — CID 4982665

IUPACN-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCN(CC(O)c1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C15H16INO3S/c1-17(11-15(18)12-5-3-2-4-6-12)21(19,20)14-9-7-13(16)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyVNXJWMVIXGYJRF-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.65
Rot. Bonds5

About N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide

N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide (PubChem CID 4982665) has the molecular formula C15H16INO3S and a molecular weight of 417.27 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide
PubChem CID4982665
Molecular FormulaC15H16INO3S
Molecular Weight417.27 g/mol
Exact Mass416.99
IUPAC NameN-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide
SMILESCN(CC(O)c1ccccc1)S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C15H16INO3S/c1-17(11-15(18)12-5-3-2-4-6-12)21(19,20)14-9-7-13(16)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyVNXJWMVIXGYJRF-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.65
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

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 109411520
N-(2-hydroxypropyl)-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 55060830
N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
CID 113320165
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methylbenzenesulfonamide
CID 110663687
2-cyano-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 3431628
2,4-dichloro-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 23883569
3,5-dichloro-2-hydroxy-N-(2-hydroxy-2-phenylethyl)-N-methylbenzenesulfonamide
CID 3261239
4-fluoro-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methylbenzenesulfonamide
CID 110291005
N-[(2R)-4-hydroxy-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 124638191
4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 3463211
4-ethyl-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-N-methylbenzenesulfonamide
CID 110291150
(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 7045231

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide (CID 4982665) is N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide is CN(CC(O)c1ccccc1)S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide?
The InChIKey is VNXJWMVIXGYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO3S/c1-17(11-15(18)12-5-3-2-4-6-12)21(19,20)14-9-7-13(16)8-10-14/h2-10,15,18H,11H2,1H3.
What are the key properties of N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide?
N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide has a molecular weight of 417.27 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide is sourced from PubChem (CID 4982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).