4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide

C13H21FN2O3S — CID 106067547

IUPAC4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)CCOC)ccc1F
InChIInChI=1S/C13H21FN2O3S/c1-10(6-7-19-3)16-20(17,18)12-4-5-13(14)11(8-12)9-15-2/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyJEGKSFKLZQYRBP-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.25
Rot. Bonds8

About 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide

4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106067547) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106067547
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)CCOC)ccc1F
InChIInChI=1S/C13H21FN2O3S/c1-10(6-7-19-3)16-20(17,18)12-4-5-13(14)11(8-12)9-15-2/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyJEGKSFKLZQYRBP-UHFFFAOYSA-N
XLogP1.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106050778
4-fluoro-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701544
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
2-fluoro-1-N-(4-methoxybutan-2-yl)benzene-1,4-disulfonamide
CID 62734262
4-amino-3-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64601232
4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080152
3-chloro-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 5184702
N-(1-ethoxypropan-2-yl)-4-ethyl-3-(methylaminomethyl)benzenesulfonamide
CID 106054288
1-cyclopropyl-N-(4-methoxybutan-2-yl)-5-(methylaminomethyl)pyrrole-3-sulfonamide
CID 106067452
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide (CID 106067547) is 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NC(C)CCOC)ccc1F.
What is the InChIKey of 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is JEGKSFKLZQYRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-10(6-7-19-3)16-20(17,18)12-4-5-13(14)11(8-12)9-15-2/h4-5,8,10,15-16H,6-7,9H2,1-3H3.
What are the key properties of 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide?
4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106067547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).