4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide

C15H19FN2O2S — CID 116529526

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C15H19FN2O2S/c1-11-8-13(11)10-18(2)21(19,20)15-6-5-12(4-3-7-17)9-14(15)16/h5-6,9,11,13H,7-8,10,17H2,1-2H3
InChIKeyNGYDJKREMXWOKT-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.41
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 116529526) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
PubChem CID116529526
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
SMILESCC1CC1CN(C)S(=O)(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C15H19FN2O2S/c1-11-8-13(11)10-18(2)21(19,20)15-6-5-12(4-3-7-17)9-14(15)16/h5-6,9,11,13H,7-8,10,17H2,1-2H3
InChIKeyNGYDJKREMXWOKT-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.41
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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
4-(3-aminoprop-1-ynyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63860978
4-(3-aminoprop-1-ynyl)-N-(1-cyclopropylethyl)-2-fluoro-N-methylbenzenesulfonamide
CID 116529347
4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 116529477
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 116529080
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
2-amino-N,4,5-trimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 63878730
4-amino-3-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 82844261
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide (CID 116529526) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide is CC1CC1CN(C)S(=O)(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is NGYDJKREMXWOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-11-8-13(11)10-18(2)21(19,20)15-6-5-12(4-3-7-17)9-14(15)16/h5-6,9,11,13H,7-8,10,17H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 310.39 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 116529526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).