4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C14H18FNO3S — CID 60846168

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO3S/c1-11(2)10-16(3)20(18,19)14-7-6-13(15)9-12(14)5-4-8-17/h6-7,9,11,17H,8,10H2,1-3H3
InChIKeyBPLCNOGDTJQWHC-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.45
Rot. Bonds4

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 60846168) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID60846168
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO3S/c1-11(2)10-16(3)20(18,19)14-7-6-13(15)9-12(14)5-4-8-17/h6-7,9,11,17H,8,10H2,1-3H3
InChIKeyBPLCNOGDTJQWHC-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.45
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-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986221
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
N-ethyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzamide
CID 60821605
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
CID 54922497
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60845655
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844745

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 60846168) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C)S(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is BPLCNOGDTJQWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-11(2)10-16(3)20(18,19)14-7-6-13(15)9-12(14)5-4-8-17/h6-7,9,11,17H,8,10H2,1-3H3.
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 299.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 60846168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).