1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide

C12H18F2N2O3S — CID 107479114

IUPAC1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide
SMILESNCc1ccc(CS(=O)(=O)N(CCO)CC(F)F)cc1
InChIInChI=1S/C12H18F2N2O3S/c13-12(14)8-16(5-6-17)20(18,19)9-11-3-1-10(7-15)2-4-11/h1-4,12,17H,5-9,15H2
InChIKeyNBCBWZQAFJDIQZ-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.53
Rot. Bonds8

About 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide

1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide (PubChem CID 107479114) has the molecular formula C12H18F2N2O3S and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide
PubChem CID107479114
Molecular FormulaC12H18F2N2O3S
Molecular Weight308.35 g/mol
Exact Mass308.10
IUPAC Name1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide
SMILESNCc1ccc(CS(=O)(=O)N(CCO)CC(F)F)cc1
InChIInChI=1S/C12H18F2N2O3S/c13-12(14)8-16(5-6-17)20(18,19)9-11-3-1-10(7-15)2-4-11/h1-4,12,17H,5-9,15H2
InChIKeyNBCBWZQAFJDIQZ-UHFFFAOYSA-N
XLogP0.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-phenylethanesulfonamide
CID 107483491
1-[4-(aminomethyl)phenyl]-N-ethyl-N-(2-ethylbutyl)methanesulfonamide
CID 43588630
1-(4-aminophenyl)-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
CID 61111090
2-(3-aminophenoxy)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)ethanesulfonamide
CID 107478035
N-(2,2-difluoroethyl)-2-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 107481599
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propan-2-ylmethanesulfonamide
CID 43574734
3-amino-2,4-dichloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477979
4-amino-3-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107477991
4-amino-2-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 107478030
N-[3-(aminomethyl)phenyl]-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide
CID 107478853
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-propan-2-yloxyethanesulfonamide
CID 107483600
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 107483531

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide (CID 107479114) is 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide is NCc1ccc(CS(=O)(=O)N(CCO)CC(F)F)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide?
The InChIKey is NBCBWZQAFJDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O3S/c13-12(14)8-16(5-6-17)20(18,19)9-11-3-1-10(7-15)2-4-11/h1-4,12,17H,5-9,15H2.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide has a molecular weight of 308.35 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 107479114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).