4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide

C14H12ClF2NO3S2 — CID 10339700

IUPAC4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1cc(F)c(O)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClF2NO3S2/c15-9-1-3-11(4-2-9)23(20,21)18-5-6-22-10-7-12(16)14(19)13(17)8-10/h1-4,7-8,18-19H,5-6H2
InChIKeyJXILBDQZKSQAOP-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.39
Rot. Bonds6

About 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide

4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide (PubChem CID 10339700) has the molecular formula C14H12ClF2NO3S2 and a molecular weight of 379.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
PubChem CID10339700
Molecular FormulaC14H12ClF2NO3S2
Molecular Weight379.84 g/mol
Exact Mass378.99
IUPAC Name4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1cc(F)c(O)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClF2NO3S2/c15-9-1-3-11(4-2-9)23(20,21)18-5-6-22-10-7-12(16)14(19)13(17)8-10/h1-4,7-8,18-19H,5-6H2
InChIKeyJXILBDQZKSQAOP-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
CID 11744556
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
6-chloro-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-sulfonamide
CID 28533546
N-[2-(4-chlorophenyl)sulfanylethyl]-2,6-difluorobenzenesulfonamide
CID 8801394
4-chloro-N-[3-(3,4-dichlorophenyl)sulfanylpropyl]benzenesulfonamide
CID 70120495
N-[2-(4-chlorophenyl)sulfanylethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 31078383
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784
[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
CID 151450795
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
methyl 3-[2-(4-chlorophenyl)sulfanylethylsulfamoyl]benzoate
CID 31765421
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide (CID 10339700) is 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide is O=S(=O)(NCCSc1cc(F)c(O)c(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide?
The InChIKey is JXILBDQZKSQAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2NO3S2/c15-9-1-3-11(4-2-9)23(20,21)18-5-6-22-10-7-12(16)14(19)13(17)8-10/h1-4,7-8,18-19H,5-6H2.
What are the key properties of 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide?
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide has a molecular weight of 379.84 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 10339700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).