3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide

C12H11ClFNO3S2 — CID 52992633

IUPAC3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1ccsc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO3S2/c13-10-5-9(1-2-11(10)14)20(17,18)15-6-12(16)8-3-4-19-7-8/h1-5,7,12,15-16H,6H2
InChIKeyBLTTYMCOYFPGMS-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.55
Rot. Bonds5

About 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide

3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide (PubChem CID 52992633) has the molecular formula C12H11ClFNO3S2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
PubChem CID52992633
Molecular FormulaC12H11ClFNO3S2
Molecular Weight335.81 g/mol
Exact Mass334.99
IUPAC Name3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(O)c1ccsc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H11ClFNO3S2/c13-10-5-9(1-2-11(10)14)20(17,18)15-6-12(16)8-3-4-19-7-8/h1-5,7,12,15-16H,6H2
InChIKeyBLTTYMCOYFPGMS-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(2-hydroxy-2-phenylethyl)-3-thiophenesulfonamide
CID 2812772
4-fluoro-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)-3-methylbenzenesulfonamide
CID 56764044
1-(4-fluorophenyl)-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)methanesulfonamide
CID 56764045
2-chloro-N-(2-hydroxy-2-(thiophen-2-yl)ethyl)benzenesulfonamide
CID 71782491
2,5-difluoro-N-(2-hydroxy-2-(thiophen-2-yl)ethyl)benzenesulfonamide
CID 71782492
2-chloro-N-(3-hydroxy-3-(thiophen-2-yl)propyl)benzenesulfonamide
CID 71787852
1-(2-chlorophenyl)-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]methanesulfonamide
CID 56764052
2,6-difluoro-N-(2-hydroxy-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 52992630
3-chloro-N-(2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl)-4-fluorobenzenesulfonamide
CID 71781754
(S)-2-(5-chloro-2-thienylsulfonylamino)-1-(3-methyl-2-thienyl)-1-ethanol
CID 95367031
[(S)-2-(5-chloro-2-thienyl)-2-methoxyethyl][(2,5-difluorophenyl)methylsulfonyl]amine
CID 100729745
5-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-1-hydroxy-3-methylpentan-2-yl]thiophene-2-sulfonamide
CID 66929955

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide (CID 52992633) is 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide is O=S(=O)(NCC(O)c1ccsc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide?
The InChIKey is BLTTYMCOYFPGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO3S2/c13-10-5-9(1-2-11(10)14)20(17,18)15-6-12(16)8-3-4-19-7-8/h1-5,7,12,15-16H,6H2.
What are the key properties of 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide has a molecular weight of 335.81 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 52992633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).