5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide

C12H16ClFN2O3S — CID 43533771

IUPAC5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)cc(Cl)c1F)C1CCCO1
InChIInChI=1S/C12H16ClFN2O3S/c1-7(10-3-2-4-19-10)16-20(17,18)11-6-8(15)5-9(13)12(11)14/h5-7,10,16H,2-4,15H2,1H3
InChIKeySMYHYPZEOIXAJA-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.91
Rot. Bonds4

About 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide

5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide (PubChem CID 43533771) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
PubChem CID43533771
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc(N)cc(Cl)c1F)C1CCCO1
InChIInChI=1S/C12H16ClFN2O3S/c1-7(10-3-2-4-19-10)16-20(17,18)11-6-8(15)5-9(13)12(11)14/h5-7,10,16H,2-4,15H2,1H3
InChIKeySMYHYPZEOIXAJA-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-chloro-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43256922
5-amino-3-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 43256953
5-amino-N-butan-2-yl-3-chloro-2-fluorobenzenesulfonamide
CID 43256964
5-amino-3-chloro-2-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 43257005
3-Chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 43257068
3-Chloro-4-fluoro-5-(2-methylmorpholin-4-yl)sulfonylaniline
CID 43257110
5-amino-3-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43257243
5-amino-3-chloro-2-fluoro-N-(4-hydroxycyclohexyl)benzenesulfonamide
CID 43257265
5-amino-3-chloro-N-(3-ethoxypropyl)-2-fluorobenzenesulfonamide
CID 43257901
5-amino-3-chloro-2-fluoro-N-pentylbenzenesulfonamide
CID 43258051
5-amino-3-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 43258162
5-amino-3-chloro-2-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 43258188

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide (CID 43533771) is 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc(N)cc(Cl)c1F)C1CCCO1.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is SMYHYPZEOIXAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-7(10-3-2-4-19-10)16-20(17,18)11-6-8(15)5-9(13)12(11)14/h5-7,10,16H,2-4,15H2,1H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 43533771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).