N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide

C19H21NO4S3 — CID 121016498

IUPACN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NCC(O)(c2cccs2)c2cccs2)cc1
InChIInChI=1S/C19H21NO4S3/c1-24-16-8-6-15(7-9-16)10-13-27(22,23)20-14-19(21,17-4-2-11-25-17)18-5-3-12-26-18/h2-9,11-12,20-21H,10,13-14H2,1H3
InChIKeyUECLEAARHVOFHH-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.22
Rot. Bonds9

About N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide

N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide (PubChem CID 121016498) has the molecular formula C19H21NO4S3 and a molecular weight of 423.58 g/mol. Its IUPAC name is N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide
PubChem CID121016498
Molecular FormulaC19H21NO4S3
Molecular Weight423.58 g/mol
Exact Mass423.06
IUPAC NameN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide
SMILESCOc1ccc(CCS(=O)(=O)NCC(O)(c2cccs2)c2cccs2)cc1
InChIInChI=1S/C19H21NO4S3/c1-24-16-8-6-15(7-9-16)10-13-27(22,23)20-14-19(21,17-4-2-11-25-17)18-5-3-12-26-18/h2-9,11-12,20-21H,10,13-14H2,1H3
InChIKeyUECLEAARHVOFHH-UHFFFAOYSA-N
XLogP3.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-hydroxy-2-phenylpropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 95368060
3,3,3-trifluoro-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)propane-1-sulfonamide
CID 119101170
1-[(2S)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 124892626
4-methoxy-N-(2-methyl-2-thiophen-2-ylpropyl)benzenesulfonamide
CID 110731451
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71781926
N-[3-(4-methoxyphenyl)propyl]thiophene-2-sulfonamide
CID 47330584
N-(2-hydroxy-2-thiophen-2-ylpropyl)butane-1-sulfonamide
CID 71782464
N-[(3S)-3-hydroxy-3-phenylpropyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 97038625
N-[2-(4-methoxyphenyl)ethylsulfonyl]propanamide
CID 146127845
3-fluoro-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]propane-1-sulfonamide
CID 97258053
N-(4-methoxyphenyl)-N-[2-(2-phenylethylsulfonylamino)ethyl]acetamide
CID 113060725
N-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 71796922

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide?
The IUPAC name of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide (CID 121016498) is N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide?
The canonical SMILES for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide is COc1ccc(CCS(=O)(=O)NCC(O)(c2cccs2)c2cccs2)cc1.
What is the InChIKey of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide?
The InChIKey is UECLEAARHVOFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S3/c1-24-16-8-6-15(7-9-16)10-13-27(22,23)20-14-19(21,17-4-2-11-25-17)18-5-3-12-26-18/h2-9,11-12,20-21H,10,13-14H2,1H3.
What are the key properties of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide?
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2-(4-methoxyphenyl)ethanesulfonamide is sourced from PubChem (CID 121016498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).