N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide

C10H13F3N2O2S — CID 87573655

IUPACN-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide
SMILESCCC(N)c1cc(F)c(NS(C)(=O)=O)c(F)c1F
InChIInChI=1S/C10H13F3N2O2S/c1-3-7(14)5-4-6(11)10(9(13)8(5)12)15-18(2,16)17/h4,7,15H,3,14H2,1-2H3
InChIKeyOGASZRHSPHTHEU-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.89
Rot. Bonds4

About N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide

N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide (PubChem CID 87573655) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide
PubChem CID87573655
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC NameN-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide
SMILESCCC(N)c1cc(F)c(NS(C)(=O)=O)c(F)c1F
InChIInChI=1S/C10H13F3N2O2S/c1-3-7(14)5-4-6(11)10(9(13)8(5)12)15-18(2,16)17/h4,7,15H,3,14H2,1-2H3
InChIKeyOGASZRHSPHTHEU-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1S)-1-aminoethyl]-2,6-difluorophenyl]methanesulfonamide;hydrochloride
CID 131637134
N-(2-cyano-4-ethyl-6-fluorophenyl)methanesulfonamide
CID 90346738
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409
1-(4-fluoro-2,5-dimethylphenyl)propan-1-amine
CID 131007811
N-[4-[(1R)-1-aminoethyl]-2,5-difluorophenyl]methanesulfonamide;hydrochloride
CID 67047461
2-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 140559120
1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
4-[(1R)-1-aminopropyl]-2,5-difluorophenol
CID 55274209
[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]azanium chloride
CID 139260212
3-[3,5-difluoro-4-(methanesulfonamido)phenyl]propanamide
CID 90774689
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide (CID 87573655) is N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide is CCC(N)c1cc(F)c(NS(C)(=O)=O)c(F)c1F.
What is the InChIKey of N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide?
The InChIKey is OGASZRHSPHTHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-3-7(14)5-4-6(11)10(9(13)8(5)12)15-18(2,16)17/h4,7,15H,3,14H2,1-2H3.
What are the key properties of N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide?
N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide has a molecular weight of 282.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminopropyl)-2,3,6-trifluorophenyl]methanesulfonamide is sourced from PubChem (CID 87573655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).