N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide

C16H13F2NO3S2 — CID 121179528

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NO3S2/c17-13-6-5-10(7-14(13)18)24(21,22)19-8-15(20)12-9-23-16-4-2-1-3-11(12)16/h1-7,9,15,19-20H,8H2
InChIKeyUDMRBBXPSLPYGG-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.19
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide (PubChem CID 121179528) has the molecular formula C16H13F2NO3S2 and a molecular weight of 369.41 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
PubChem CID121179528
Molecular FormulaC16H13F2NO3S2
Molecular Weight369.41 g/mol
Exact Mass369.03
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NO3S2/c17-13-6-5-10(7-14(13)18)24(21,22)19-8-15(20)12-9-23-16-4-2-1-3-11(12)16/h1-7,9,15,19-20H,8H2
InChIKeyUDMRBBXPSLPYGG-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 100726022
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 100726501
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methylpyrazole-4-sulfonamide
CID 100726343
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
CID 121179574
3,4-difluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
CID 103916544
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
3-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxybenzenesulfonamide
CID 95367229
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 100726241
1-(1-benzothiophen-3-yl)-2-(2-methylpropylamino)ethanol
CID 62773751
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
3,4-difluoro-N-(2-hydroxypentyl)benzenesulfonamide
CID 115754475

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide (CID 121179528) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is UDMRBBXPSLPYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S2/c17-13-6-5-10(7-14(13)18)24(21,22)19-8-15(20)12-9-23-16-4-2-1-3-11(12)16/h1-7,9,15,19-20H,8H2.
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 369.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 121179528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).