4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide

C16H22N2O4S — CID 71781621

IUPAC4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C
InChIInChI=1S/C16H22N2O4S/c1-4-22-16-8-7-13(10-12(16)2)23(20,21)17-11-15(19)14-6-5-9-18(14)3/h5-10,15,17,19H,4,11H2,1-3H3
InChIKeyKYMSTCOXCLARSM-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.74
Rot. Bonds7

About 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide

4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide (PubChem CID 71781621) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
PubChem CID71781621
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C
InChIInChI=1S/C16H22N2O4S/c1-4-22-16-8-7-13(10-12(16)2)23(20,21)17-11-15(19)14-6-5-9-18(14)3/h5-10,15,17,19H,4,11H2,1-3H3
InChIKeyKYMSTCOXCLARSM-UHFFFAOYSA-N
XLogP1.74
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 90496301
3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90496345
3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
CID 71781618
N-[4-[[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]sulfamoyl]-3-methylphenyl]propanamide
CID 71781629
2-[(4-ethoxy-3-methylphenyl)sulfonylamino]propanoic acid
CID 6462452
2,5-dichloro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
CID 95982562
N-(2,3-dihydroxy-2-methylpropyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 66169279
4-ethoxy-3-methyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 7377815
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 95982538
2-ethoxy-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 95982468
N-(3,5-dimethylphenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 3265391
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide (CID 71781621) is 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C.
What is the InChIKey of 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide?
The InChIKey is KYMSTCOXCLARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-4-22-16-8-7-13(10-12(16)2)23(20,21)17-11-15(19)14-6-5-9-18(14)3/h5-10,15,17,19H,4,11H2,1-3H3.
What are the key properties of 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide?
4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 71781621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).