3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide

C14H23FN2O2S — CID 81435108

IUPAC3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(C)c(F)c(CN)c1
InChIInChI=1S/C14H23FN2O2S/c1-4-6-17(7-5-2)20(18,19)13-8-11(3)14(15)12(9-13)10-16/h8-9H,4-7,10,16H2,1-3H3
InChIKeyUXPAJYAYKFVAGY-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.40
Rot. Bonds7

About 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide

3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide (PubChem CID 81435108) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
PubChem CID81435108
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC Name3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(C)c(F)c(CN)c1
InChIInChI=1S/C14H23FN2O2S/c1-4-6-17(7-5-2)20(18,19)13-8-11(3)14(15)12(9-13)10-16/h8-9H,4-7,10,16H2,1-3H3
InChIKeyUXPAJYAYKFVAGY-UHFFFAOYSA-N
XLogP2.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
CID 81427943
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
CID 81435429
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81428100
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
N-(2-aminoethyl)-3,4-dimethyl-N-propylbenzenesulfonamide
CID 55150398
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
3-amino-5-fluoro-N,N-dipropylbenzenesulfonamide
CID 63322122
methyl 2-[(3-amino-4-fluoro-5-methylphenyl)sulfonyl-propylamino]acetate
CID 115421337
3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
CID 81435748
N-(2-ethoxyethyl)-N-ethyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81427215
3-amino-N-ethyl-4,5-dimethyl-N-propylbenzenesulfonamide
CID 43268301
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
CID 81435105

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide (CID 81435108) is 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc(C)c(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide?
The InChIKey is UXPAJYAYKFVAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-4-6-17(7-5-2)20(18,19)13-8-11(3)14(15)12(9-13)10-16/h8-9H,4-7,10,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide?
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 81435108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).