N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide

C18H19FN2O2S — CID 86803479

IUPACN-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide
SMILESCC(NCC#Cc1ccc(F)cc1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H19FN2O2S/c1-14(16-6-3-7-18(13-16)21-24(2,22)23)20-12-4-5-15-8-10-17(19)11-9-15/h3,6-11,13-14,20-21H,12H2,1-2H3
InChIKeyAKZICPBEGWQUCS-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.90
Rot. Bonds5

About N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide

N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 86803479) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide
PubChem CID86803479
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC NameN-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide
SMILESCC(NCC#Cc1ccc(F)cc1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H19FN2O2S/c1-14(16-6-3-7-18(13-16)21-24(2,22)23)20-12-4-5-15-8-10-17(19)11-9-15/h3,6-11,13-14,20-21H,12H2,1-2H3
InChIKeyAKZICPBEGWQUCS-UHFFFAOYSA-N
XLogP2.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
N-[3-[(1S)-1-[[4-(cyanomethyl)phenyl]methylamino]ethyl]phenyl]methanesulfonamide
CID 100638212
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81361410
molecular hydrogen;N-(3-propan-2-ylphenyl)methanesulfonamide
CID 171098076
1-(2,4-difluorophenyl)-3-[1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 47050813
N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
N-[3-(1-aminoethyl)phenyl]methanesulfonamide;hydrochloride
CID 42941938
N-[3-(1-phenylethylamino)phenyl]methanesulfonamide
CID 43208081
N-[3-[1-(propylamino)ethyl]phenyl]ethanesulfonamide
CID 43508153

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide (CID 86803479) is N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide is CC(NCC#Cc1ccc(F)cc1)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is AKZICPBEGWQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-14(16-6-3-7-18(13-16)21-24(2,22)23)20-12-4-5-15-8-10-17(19)11-9-15/h3,6-11,13-14,20-21H,12H2,1-2H3.
What are the key properties of N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide?
N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 346.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-(4-fluorophenyl)prop-2-ynylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 86803479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).