N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

C15H20FNO3S — CID 116529080

IUPACN-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C15H20FNO3S/c1-15(2,3)11-17(4)21(19,20)14-8-7-12(6-5-9-18)10-13(14)16/h7-8,10,18H,9,11H2,1-4H3
InChIKeyRTLWLSQBNIQKBG-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.84
Rot. Bonds3

About N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 116529080) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID116529080
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C15H20FNO3S/c1-15(2,3)11-17(4)21(19,20)14-8-7-12(6-5-9-18)10-13(14)16/h7-8,10,18H,9,11H2,1-4H3
InChIKeyRTLWLSQBNIQKBG-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.84
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-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055
4-[2,2-dimethylpropyl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 79186791
N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529017
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 60824169
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
CID 116528980

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 116529080) is N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)C)S(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is RTLWLSQBNIQKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-15(2,3)11-17(4)21(19,20)14-8-7-12(6-5-9-18)10-13(14)16/h7-8,10,18H,9,11H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 313.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 116529080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).