4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide

C13H21FN2O3S — CID 106050778

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

About 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide

4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106050778) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106050778
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC(C)COC)ccc1F
InChIInChI=1S/C13H21FN2O3S/c1-10(9-19-3)7-16-20(17,18)12-4-5-13(14)11(6-12)8-15-2/h4-6,10,15-16H,7-9H2,1-3H3
InChIKeyKMJIYZPZHUENDX-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701544
4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106067547
3-(aminomethyl)-4-methoxy-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050652
N-[2-(dimethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032493
4-fluoro-3-(methylaminomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 106063003
4-fluoro-N-(2-methoxypropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 102701601
4-cyano-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 47429866
4-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701447
N-[2-(diethylamino)ethyl]-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106034867
4-(3-aminopropyl)-N-(3-methoxy-2-methylpropyl)benzenesulfonamide
CID 106050722
3-(ethylaminomethyl)-4-fluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077953
4-fluoro-3-(methylaminomethyl)-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089946

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide (CID 106050778) is 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC(C)COC)ccc1F.
What is the InChIKey of 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is KMJIYZPZHUENDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-10(9-19-3)7-16-20(17,18)12-4-5-13(14)11(6-12)8-15-2/h4-6,10,15-16H,7-9H2,1-3H3.
What are the key properties of 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide?
4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methoxy-2-methylpropyl)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106050778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).