3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide

C12H18F2N2O3S — CID 172535686

IUPAC3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide
SMILESCC(C)(C)CNc1ccc(S(N)(=O)=O)cc1OC(F)F
InChIInChI=1S/C12H18F2N2O3S/c1-12(2,3)7-16-9-5-4-8(20(15,17)18)6-10(9)19-11(13)14/h4-6,11,16H,7H2,1-3H3,(H2,15,17,18)
InChIKeyVCTHKHCJNURQAJ-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.39
Rot. Bonds5

About 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide

3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide (PubChem CID 172535686) has the molecular formula C12H18F2N2O3S and a molecular weight of 308.35 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide
PubChem CID172535686
Molecular FormulaC12H18F2N2O3S
Molecular Weight308.35 g/mol
Exact Mass308.10
IUPAC Name3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide
SMILESCC(C)(C)CNc1ccc(S(N)(=O)=O)cc1OC(F)F
InChIInChI=1S/C12H18F2N2O3S/c1-12(2,3)7-16-9-5-4-8(20(15,17)18)6-10(9)19-11(13)14/h4-6,11,16H,7H2,1-3H3,(H2,15,17,18)
InChIKeyVCTHKHCJNURQAJ-UHFFFAOYSA-N
XLogP2.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-2-methylpropyl)amino]-3-fluorobenzenesulfonamide
CID 115303754
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
CID 113449899
N-(2,2-dimethylpropyl)-4-methylsulfonyl-2-(2,2,2-trifluoroethoxy)aniline
CID 172535789
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide
CID 56578966
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]benzenesulfonamide
CID 63861562
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzenesulfonamide
CID 66180002
3-(2,2-dimethylpropylamino)benzenesulfonamide;methane
CID 159144655
N-(2-fluoro-4-sulfamoylphenyl)-3,3-dimethylbutanamide
CID 43246651
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]benzenesulfonamide
CID 107150923
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
2-(2,2-dimethylpropylamino)benzenesulfonamide
CID 61166662

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide (CID 172535686) is 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide is CC(C)(C)CNc1ccc(S(N)(=O)=O)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide?
The InChIKey is VCTHKHCJNURQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3S/c1-12(2,3)7-16-9-5-4-8(20(15,17)18)6-10(9)19-11(13)14/h4-6,11,16H,7H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide?
3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide has a molecular weight of 308.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-(2,2-dimethylpropylamino)benzenesulfonamide is sourced from PubChem (CID 172535686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).