N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide

C14H18FNO3S — CID 63856972

IUPACN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO3S/c1-11(2)7-9-20(18,19)16-14-6-5-13(15)10-12(14)4-3-8-17/h5-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyMMMPEZLLZCAWRQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.96
Rot. Bonds5

About N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide (PubChem CID 63856972) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
PubChem CID63856972
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC NameN-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO3S/c1-11(2)7-9-20(18,19)16-14-6-5-13(15)10-12(14)4-3-8-17/h5-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyMMMPEZLLZCAWRQ-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.96
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-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 104780980
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
CID 54922497
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
4-fluoro-2-(3-methylbutylsulfonylamino)benzenesulfonamide
CID 63855523
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]propane-2-sulfonamide
CID 60864580
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817
2-methylpropyl N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 54922634
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465625
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide (CID 63856972) is N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
The InChIKey is MMMPEZLLZCAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-11(2)7-9-20(18,19)16-14-6-5-13(15)10-12(14)4-3-8-17/h5-6,10-11,16-17H,7-9H2,1-2H3.
What are the key properties of N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide has a molecular weight of 299.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 63856972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).