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

C13H13ClFNO3S2 — CID 71787860

IUPAC3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC(O)c1cccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3S2/c14-10-8-9(3-4-11(10)15)21(18,19)16-6-5-12(17)13-2-1-7-20-13/h1-4,7-8,12,16-17H,5-6H2
InChIKeyYTWUWGZSKZBXDQ-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.94
Rot. Bonds6

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

3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide (PubChem CID 71787860) has the molecular formula C13H13ClFNO3S2 and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide
PubChem CID71787860
Molecular FormulaC13H13ClFNO3S2
Molecular Weight349.84 g/mol
Exact Mass349.00
IUPAC Name3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC(O)c1cccs1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFNO3S2/c14-10-8-9(3-4-11(10)15)21(18,19)16-6-5-12(17)13-2-1-7-20-13/h1-4,7-8,12,16-17H,5-6H2
InChIKeyYTWUWGZSKZBXDQ-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.94
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
3-chloro-4-fluoro-N-(2-hydroxy-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 52992633
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
N-(3-hydroxy-3-(thiophen-2-yl)propyl)benzenesulfonamide
CID 71787848
2-chloro-N-(3-hydroxy-3-(thiophen-2-yl)propyl)benzenesulfonamide
CID 71787852
2,6-difluoro-N-(3-hydroxy-3-(thiophen-2-yl)propyl)benzenesulfonamide
CID 71787853
1-(2-chlorophenyl)-N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]methanesulfonamide
CID 56764052
3-chloro-N-(2-cyclopropyl-2-hydroxy-2-(thiophen-2-yl)ethyl)-4-fluorobenzenesulfonamide
CID 71781754
3-chloro-4-fluoro-N-[(2R)-2-hydroxy-2-thiophen-3-ylethyl]benzenesulfonamide
CID 52416862
3-chloro-4-fluoro-N-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]benzenesulfonamide
CID 52416863
3-chloro-4-fluoro-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)benzenesulfonamide
CID 56764053

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide (CID 71787860) is 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide is O=S(=O)(NCCC(O)c1cccs1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide?
The InChIKey is YTWUWGZSKZBXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3S2/c14-10-8-9(3-4-11(10)15)21(18,19)16-6-5-12(17)13-2-1-7-20-13/h1-4,7-8,12,16-17H,5-6H2.
What are the key properties of 3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide?
3-chloro-4-fluoro-N-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 2.94, 6 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-(3-hydroxy-3-thiophen-2-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 71787860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).