N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide

C18H18FNO4S2 — CID 100726022

IUPACN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC[C@@H](O)c2csc3ccccc23)cc1F
InChIInChI=1S/C18H18FNO4S2/c1-2-24-17-8-7-12(9-15(17)19)26(22,23)20-10-16(21)14-11-25-18-6-4-3-5-13(14)18/h3-9,11,16,20-21H,2,10H2,1H3/t16-/m1/s1
InChIKeyXVVFDRRGAWFCDJ-MRXNPFEDSA-N
MW395.48 g/mol
LogP3.45
Rot. Bonds7

About N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide (PubChem CID 100726022) has the molecular formula C18H18FNO4S2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
PubChem CID100726022
Molecular FormulaC18H18FNO4S2
Molecular Weight395.48 g/mol
Exact Mass395.07
IUPAC NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC[C@@H](O)c2csc3ccccc23)cc1F
InChIInChI=1S/C18H18FNO4S2/c1-2-24-17-8-7-12(9-15(17)19)26(22,23)20-10-16(21)14-11-25-18-6-4-3-5-13(14)18/h3-9,11,16,20-21H,2,10H2,1H3/t16-/m1/s1
InChIKeyXVVFDRRGAWFCDJ-MRXNPFEDSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
CID 121179528
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 100726501
3-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxybenzenesulfonamide
CID 95367229
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343
4-ethoxy-3-fluoro-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]benzenesulfonamide
CID 90582429
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 71780339
3-fluoro-N-(2-hydroxy-2-thiophen-2-ylethyl)-4-methoxybenzenesulfonamide
CID 90500313
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
CID 121179574
4-ethoxy-3-fluoro-N-[2-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 110758068
4-ethoxy-N-(2-hydroxy-2-naphthalen-1-ylethyl)benzenesulfonamide
CID 56764144
methyl 4-[[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]sulfamoyl]benzoate
CID 122246571

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide (CID 100726022) is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide is CCOc1ccc(S(=O)(=O)NC[C@@H](O)c2csc3ccccc23)cc1F.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
The InChIKey is XVVFDRRGAWFCDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FNO4S2/c1-2-24-17-8-7-12(9-15(17)19)26(22,23)20-10-16(21)14-11-25-18-6-4-3-5-13(14)18/h3-9,11,16,20-21H,2,10H2,1H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide?
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide is sourced from PubChem (CID 100726022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).