N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride

C9H13ClF2N2O2S — CID 131637134

IUPACN-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride
SMILESC[C@H](N)c1cc(F)c(NS(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C9H12F2N2O2S.ClH/c1-5(12)6-3-7(10)9(8(11)4-6)13-16(2,14)15;/h3-5,13H,12H2,1-2H3;1H/t5-;/m0./s1
InChIKeyXGTMJUVUJJEZAD-JEDNCBNOSA-N
MW286.73 g/mol
LogP1.78
Rot. Bonds3

About N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride

N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride (PubChem CID 131637134) has the molecular formula C9H13ClF2N2O2S and a molecular weight of 286.73 g/mol. Its IUPAC name is N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride
PubChem CID131637134
Molecular FormulaC9H13ClF2N2O2S
Molecular Weight286.73 g/mol
Exact Mass286.04
IUPAC NameN-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride
SMILESC[C@H](N)c1cc(F)c(NS(C)(=O)=O)c(F)c1.Cl
InChIInChI=1S/C9H12F2N2O2S.ClH/c1-5(12)6-3-7(10)9(8(11)4-6)13-16(2,14)15;/h3-5,13H,12H2,1-2H3;1H/t5-;/m0./s1
InChIKeyXGTMJUVUJJEZAD-JEDNCBNOSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]azanium chloride
CID 139260212
2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 140559120
N-[3-(1-aminoethyl)phenyl]methanesulfonamide;hydrochloride
CID 42941938
N-[4-[(1R)-1-aminoethyl]-2,5-difluorophenyl]methanesulfonamide;hydrochloride
CID 67047461
N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide
CID 87573655
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;hydrochloride
CID 66718598
3-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 90774689
N-[4-[3-[(1S)-1-aminoethyl]phenyl]phenyl]methanesulfonamide
CID 59506232
N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 43167031
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
1-(4-bromo-3-fluoro-5-methylphenyl)ethanamine
CID 129130079
3-fluoro-4-(methanesulfonamido)-5-methylbenzamide
CID 91006628

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride (CID 131637134) is N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride is C[C@H](N)c1cc(F)c(NS(C)(=O)=O)c(F)c1.Cl.
What is the InChIKey of N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride?
The InChIKey is XGTMJUVUJJEZAD-JEDNCBNOSA-N. The full InChI is InChI=1S/C9H12F2N2O2S.ClH/c1-5(12)6-3-7(10)9(8(11)4-6)13-16(2,14)15;/h3-5,13H,12H2,1-2H3;1H/t5-;/m0./s1.
What are the key properties of N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride?
N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride has a molecular weight of 286.73 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 131637134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).