N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide

C14H12BrNO3S3 — CID 121179574

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(Br)s1
InChIInChI=1S/C14H12BrNO3S3/c15-13-5-6-14(21-13)22(18,19)16-7-11(17)10-8-20-12-4-2-1-3-9(10)12/h1-6,8,11,16-17H,7H2
InChIKeyRCPGHCYMWTZGNL-UHFFFAOYSA-N
MW418.36 g/mol
LogP3.74
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide (PubChem CID 121179574) has the molecular formula C14H12BrNO3S3 and a molecular weight of 418.36 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
PubChem CID121179574
Molecular FormulaC14H12BrNO3S3
Molecular Weight418.36 g/mol
Exact Mass416.92
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide
SMILESO=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(Br)s1
InChIInChI=1S/C14H12BrNO3S3/c15-13-5-6-14(21-13)22(18,19)16-7-11(17)10-8-20-12-4-2-1-3-9(10)12/h1-6,8,11,16-17H,7H2
InChIKeyRCPGHCYMWTZGNL-UHFFFAOYSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 53.74
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]-1-methylpyrazole-4-sulfonamide
CID 100726343
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 100726241
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 100726022
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
1-(1-benzothiophen-3-yl)-2-(2-methylpropylamino)ethanol
CID 62773751
5-bromo-N-(3-hydroxy-2-methylpropyl)thiophene-2-sulfonamide
CID 65034614
5-bromo-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]thiophene-2-sulfonamide
CID 90625206
(1S)-2-amino-1-(1-benzothiophen-3-yl)ethanol
CID 94550197
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 100726501
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide (CID 121179574) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide is O=S(=O)(NCC(O)c1csc2ccccc12)c1ccc(Br)s1.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide?
The InChIKey is RCPGHCYMWTZGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S3/c15-13-5-6-14(21-13)22(18,19)16-7-11(17)10-8-20-12-4-2-1-3-9(10)12/h1-6,8,11,16-17H,7H2.
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide has a molecular weight of 418.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-5-bromothiophene-2-sulfonamide is sourced from PubChem (CID 121179574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).