3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide

C13H21FN2O2S — CID 116791316

IUPAC3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H21FN2O2S/c1-4-6-16(7-5-2)19(17,18)11-8-12(14)10(3)13(15)9-11/h8-9H,4-7,15H2,1-3H3
InChIKeyGJMYBAPQEYQTHI-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.53
Rot. Bonds6

About 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide

3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide (PubChem CID 116791316) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
PubChem CID116791316
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H21FN2O2S/c1-4-6-16(7-5-2)19(17,18)11-8-12(14)10(3)13(15)9-11/h8-9H,4-7,15H2,1-3H3
InChIKeyGJMYBAPQEYQTHI-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
3-amino-5-fluoro-N,N-dipropylbenzenesulfonamide
CID 63322122
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
CID 116791607
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
5-amino-3-fluoro-N-(2-hydroxyethyl)-2-methyl-N-propylbenzenesulfonamide
CID 79897254
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide (CID 116791316) is 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide?
The InChIKey is GJMYBAPQEYQTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-4-6-16(7-5-2)19(17,18)11-8-12(14)10(3)13(15)9-11/h8-9H,4-7,15H2,1-3H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide?
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 116791316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).