2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide

C13H14F2N2O2S — CID 60845017

IUPAC2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C13H14F2N2O2S/c1-17(11-4-5-11)20(18,19)13-9(3-2-6-16)7-10(14)8-12(13)15/h7-8,11H,4-6,16H2,1H3
InChIKeyMKTSAJVZYPVOBX-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.06
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide (PubChem CID 60845017) has the molecular formula C13H14F2N2O2S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide
PubChem CID60845017
Molecular FormulaC13H14F2N2O2S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1c(F)cc(F)cc1C#CCN
InChIInChI=1S/C13H14F2N2O2S/c1-17(11-4-5-11)20(18,19)13-9(3-2-6-16)7-10(14)8-12(13)15/h7-8,11H,4-6,16H2,1H3
InChIKeyMKTSAJVZYPVOBX-UHFFFAOYSA-N
XLogP1.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83023748
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzenesulfonamide
CID 60844245
methyl 2-[[2-(3-aminoprop-1-ynyl)-4,6-difluorophenyl]sulfonylamino]acetate
CID 60843938
N-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968871
N-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-N-methylcyclopropanamine
CID 54968872
2-(3-aminoprop-1-ynyl)-4,6-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 60844450
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83022545
N-(2-aminoethyl)-N-cyclobutyl-2,4,6-trifluorobenzenesulfonamide
CID 102874463
N-cycloheptyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326759
2-(3-aminoprop-1-ynyl)-N-cyclopentyl-5-fluoro-N-methylbenzamide
CID 60822254
4-(3-aminoprop-1-ynyl)-N,3-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82729748

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide (CID 60845017) is 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide is CN(C1CC1)S(=O)(=O)c1c(F)cc(F)cc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide?
The InChIKey is MKTSAJVZYPVOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2S/c1-17(11-4-5-11)20(18,19)13-9(3-2-6-16)7-10(14)8-12(13)15/h7-8,11H,4-6,16H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide has a molecular weight of 300.33 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-cyclopropyl-4,6-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 60845017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).