N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide

C17H21NO3S2 — CID 90581913

IUPACN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H21NO3S2/c1-12-4-9-16(10-13(12)2)23(20,21)18-11-17(19)14-5-7-15(22-3)8-6-14/h4-10,17-19H,11H2,1-3H3
InChIKeyNEZOBMQILWSZFV-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.04
Rot. Bonds6

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 90581913) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID90581913
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H21NO3S2/c1-12-4-9-16(10-13(12)2)23(20,21)18-11-17(19)14-5-7-15(22-3)8-6-14/h4-10,17-19H,11H2,1-3H3
InChIKeyNEZOBMQILWSZFV-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 110279875
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90581968
N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 97416987
2-fluoro-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 97416938
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 90613477
3-[(3,4-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106169276
4-(1,1-dioxothiazinan-2-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 90581986
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808
2-[2-methyl-4-(2-methylpropylsulfamoyl)phenoxy]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28554792
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-4-methylbenzenesulfonamide
CID 106434406

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide (CID 90581913) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide is CSc1ccc(C(O)CNS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is NEZOBMQILWSZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-12-4-9-16(10-13(12)2)23(20,21)18-11-17(19)14-5-7-15(22-3)8-6-14/h4-10,17-19H,11H2,1-3H3.
What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 351.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 90581913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).