4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide

C13H20F2N2O3S — CID 107484267

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N(CCO)CC(F)F)cc1
InChIInChI=1S/C13H20F2N2O3S/c1-10(2)16-21(19,20)12-5-3-11(4-6-12)17(7-8-18)9-13(14)15/h3-6,10,13,16,18H,7-9H2,1-2H3
InChIKeyOUBBBAQRLLMWER-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.44
Rot. Bonds8

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 107484267) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID107484267
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(N(CCO)CC(F)F)cc1
InChIInChI=1S/C13H20F2N2O3S/c1-10(2)16-21(19,20)12-5-3-11(4-6-12)17(7-8-18)9-13(14)15/h3-6,10,13,16,18H,7-9H2,1-2H3
InChIKeyOUBBBAQRLLMWER-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(tert-butylamino)methyl]-N-(2,2-difluoroethyl)anilino]ethanol
CID 107481467
4-[butyl(2-hydroxyethyl)amino]-N-methylbenzenesulfonamide
CID 61448236
4-(4-hydroxybutylamino)-N-propan-2-ylbenzenesulfonamide
CID 106842517
N-methyl-N-(3-methylbutyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 86926868
4-(propan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958107
4-[2-hydroxyethyl(propyl)amino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 56806804
4-[azetidin-3-yl(methyl)amino]-N-propan-2-ylbenzenesulfonamide
CID 66183971
4-[2-hydroxyethyl(propan-2-yl)amino]-N-propylbenzenesulfonamide
CID 61146670
4-(1-aminopropan-2-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 63732783
5-hydroxy-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 79194887
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 107480053
2-[4-(difluoromethylsulfonyl)-N-propan-2-ylanilino]ethanol
CID 61146204

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide (CID 107484267) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(N(CCO)CC(F)F)cc1.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is OUBBBAQRLLMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-10(2)16-21(19,20)12-5-3-11(4-6-12)17(7-8-18)9-13(14)15/h3-6,10,13,16,18H,7-9H2,1-2H3.
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 107484267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).