N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide

C12H18F2N2O3S — CID 103838114

IUPACN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide
SMILESCN(C)CC(C)(O)CNS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H18F2N2O3S/c1-12(17,8-16(2)3)7-15-20(18,19)11-5-4-9(13)6-10(11)14/h4-6,15,17H,7-8H2,1-3H3
InChIKeyJGUPNFGCQAQSAY-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.56
Rot. Bonds6

About N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide (PubChem CID 103838114) has the molecular formula C12H18F2N2O3S and a molecular weight of 308.35 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide
PubChem CID103838114
Molecular FormulaC12H18F2N2O3S
Molecular Weight308.35 g/mol
Exact Mass308.10
IUPAC NameN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide
SMILESCN(C)CC(C)(O)CNS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H18F2N2O3S/c1-12(17,8-16(2)3)7-15-20(18,19)11-5-4-9(13)6-10(11)14/h4-6,15,17H,7-8H2,1-3H3
InChIKeyJGUPNFGCQAQSAY-UHFFFAOYSA-N
XLogP0.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4-fluorobenzenesulfonamide
CID 103838118
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,5-difluorobenzenesulfonamide
CID 9236304
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,6-difluorobenzenesulfonamide
CID 106140232
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzenesulfonamide
CID 106140315
2,4-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498039
2-bromo-N-(2,3-dihydroxy-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 66170192
5-amino-2-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 106140415
2-amino-5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 106140176
4-amino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzenesulfonamide
CID 104600145
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluorobenzenesulfonamide
CID 106146325
1-(dimethylamino)-3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103839019

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide (CID 103838114) is N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide is CN(C)CC(C)(O)CNS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JGUPNFGCQAQSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3S/c1-12(17,8-16(2)3)7-15-20(18,19)11-5-4-9(13)6-10(11)14/h4-6,15,17H,7-8H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide?
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 308.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 103838114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).