5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide

C12H16ClFN2O3S — CID 61125686

IUPAC5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCC2CCCO2)c(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O3S/c13-9-6-10(14)11(15)7-12(9)20(17,18)16-4-3-8-2-1-5-19-8/h6-8,16H,1-5,15H2
InChIKeyWBRLETOTWKERPN-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.91
Rot. Bonds5

About 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide (PubChem CID 61125686) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
PubChem CID61125686
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCC2CCCO2)c(Cl)cc1F
InChIInChI=1S/C12H16ClFN2O3S/c13-9-6-10(14)11(15)7-12(9)20(17,18)16-4-3-8-2-1-5-19-8/h6-8,16H,1-5,15H2
InChIKeyWBRLETOTWKERPN-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

2-amino-4,6-dichloro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127039
3-amino-4-fluoro-2,6-dimethyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 107325726
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
5-amino-2-chloro-N-(cyclohexylmethyl)-4-fluorobenzenesulfonamide
CID 61111529
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
4-chloro-5-fluoro-1-N-[2-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 66079185
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340
5-amino-2-chloro-4-fluoro-N-(oxan-4-yl)benzenesulfonamide
CID 61111911
5-amino-2-chloro-4-fluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316367
5-amino-2-chloro-N-[2-(dimethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106333642
4-amino-N-[2-(oxolan-2-yl)ethyl]thiophene-2-sulfonamide
CID 61300388
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide (CID 61125686) is 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCCC2CCCO2)c(Cl)cc1F.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is WBRLETOTWKERPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c13-9-6-10(14)11(15)7-12(9)20(17,18)16-4-3-8-2-1-5-19-8/h6-8,16H,1-5,15H2.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 61125686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).