3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide

C13H19FN2O3S — CID 116791500

IUPAC3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC(C)C2CCCO2)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-8-11(14)6-10(7-12(8)15)20(17,18)16-9(2)13-4-3-5-19-13/h6-7,9,13,16H,3-5,15H2,1-2H3
InChIKeyTXCDNERTGNCVNA-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.56
Rot. Bonds4

About 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide

3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide (PubChem CID 116791500) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
PubChem CID116791500
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC(C)C2CCCO2)cc1F
InChIInChI=1S/C13H19FN2O3S/c1-8-11(14)6-10(7-12(8)15)20(17,18)16-9(2)13-4-3-5-19-13/h6-7,9,13,16H,3-5,15H2,1-2H3
InChIKeyTXCDNERTGNCVNA-UHFFFAOYSA-N
XLogP1.56
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.56
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

4-chloro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 6465192
3-amino-N-(1-cyclopropylpropan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791897
2-fluoro-5-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 43421894
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
3-[1-(oxolan-2-yl)ethylsulfamoyl]benzenesulfonyl chloride
CID 43533925
4-hydrazinyl-2,6-dimethyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 107327853
3-amino-4-bromo-5-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 103077280
3-amino-N-(3-ethylpentan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791888
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 62146601
3-amino-5-fluoro-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 116791724
4-(2-chloroethyl)-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 43612644
4,5-dimethoxy-2-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611524

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide (CID 116791500) is 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NC(C)C2CCCO2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is TXCDNERTGNCVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-8-11(14)6-10(7-12(8)15)20(17,18)16-9(2)13-4-3-5-19-13/h6-7,9,13,16H,3-5,15H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 116791500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).