3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide

C15H23FN2O2S — CID 81427943

IUPAC3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1cc(C)c(F)c(CN)c1
InChIInChI=1S/C15H23FN2O2S/c1-3-4-7-18(13-5-6-13)21(19,20)14-8-11(2)15(16)12(9-14)10-17/h8-9,13H,3-7,10,17H2,1-2H3
InChIKeyXCNCHTPDDGTYPY-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.55
Rot. Bonds7

About 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide

3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 81427943) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
PubChem CID81427943
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC Name3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
SMILESCCCCN(C1CC1)S(=O)(=O)c1cc(C)c(F)c(CN)c1
InChIInChI=1S/C15H23FN2O2S/c1-3-4-7-18(13-5-6-13)21(19,20)14-8-11(2)15(16)12(9-14)10-17/h8-9,13H,3-7,10,17H2,1-2H3
InChIKeyXCNCHTPDDGTYPY-UHFFFAOYSA-N
XLogP2.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63288985
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
4-fluoro-3,5-dimethyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993817
3-amino-N-butyl-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61112985
N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 60751133
3-amino-N-butyl-5-chloro-N-cyclopropyl-4-methylbenzenesulfonamide
CID 61113158
3-amino-N-butyl-N-cyclopropyl-5-fluoro-4-methoxybenzenesulfonamide
CID 114625279
N-butyl-4-cyano-N-cyclopropyl-3-methylbenzenesulfonamide
CID 106833026
3-[butyl(cyclopropyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791465
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
CID 81435429
3-amino-N-butyl-N-cyclopropyl-2,4-difluorobenzenesulfonamide
CID 107343278

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide (CID 81427943) is 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide is CCCCN(C1CC1)S(=O)(=O)c1cc(C)c(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is XCNCHTPDDGTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-3-4-7-18(13-5-6-13)21(19,20)14-8-11(2)15(16)12(9-14)10-17/h8-9,13H,3-7,10,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide?
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 314.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 81427943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).