3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide

C13H14ClFN2O3S — CID 71781618

IUPAC3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
SMILESCn1cccc1C(O)CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O3S/c1-17-6-2-3-12(17)13(18)8-16-21(19,20)9-4-5-11(15)10(14)7-9/h2-7,13,16,18H,8H2,1H3
InChIKeyFOACRAMEWALLIR-UHFFFAOYSA-N
MW332.78 g/mol
LogP1.83
Rot. Bonds5

About 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide (PubChem CID 71781618) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
PubChem CID71781618
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
SMILESCn1cccc1C(O)CNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O3S/c1-17-6-2-3-12(17)13(18)8-16-21(19,20)9-4-5-11(15)10(14)7-9/h2-7,13,16,18H,8H2,1H3
InChIKeyFOACRAMEWALLIR-UHFFFAOYSA-N
XLogP1.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 90496301
3-chloro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90496345
2,5-dichloro-N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide
CID 95982562
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
4-ethoxy-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 71781621
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-chloro-N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-4-fluorobenzenesulfonamide
CID 124759644
N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 95982538
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-3-fluorobenzenesulfonamide
CID 42263946
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
N-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 97248769
3-chloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535166

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide (CID 71781618) is 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide is Cn1cccc1C(O)CNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is FOACRAMEWALLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c1-17-6-2-3-12(17)13(18)8-16-21(19,20)9-4-5-11(15)10(14)7-9/h2-7,13,16,18H,8H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 332.78 g/mol, XLogP of 1.83, 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-(1-methylpyrrol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 71781618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).