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

C14H18FNO3S — CID 104780980

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

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

N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide (PubChem CID 104780980) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
PubChem CID104780980
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC NameN-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)CCS(=O)(=O)Nc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H18FNO3S/c1-11(2)7-9-20(18,19)16-13-5-6-14(15)12(10-13)4-3-8-17/h5-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyNATKKYVPJVWFOF-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]-3-methylbutane-1-sulfonamide
CID 63856972
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]propane-1-sulfonamide
CID 65435687
N-[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]ethanesulfonamide
CID 104780935
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-(3,4-dicyanophenyl)-3-methylbutane-1-sulfonamide
CID 107796552
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2,3-dimethylbutanamide
CID 104780549
2-ethoxy-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 65436088
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpentanamide
CID 104780537
3-[2-fluoro-5-(2,2,2-trifluoroethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114812028
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-propan-2-yloxyethanesulfonamide
CID 79592879
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide (CID 104780980) is N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide is CC(C)CCS(=O)(=O)Nc1ccc(F)c(C#CCO)c1.
What is the InChIKey of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
The InChIKey is NATKKYVPJVWFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-11(2)7-9-20(18,19)16-13-5-6-14(15)12(10-13)4-3-8-17/h5-6,10-11,16-17H,7-9H2,1-2H3.
What are the key properties of N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide?
N-[4-fluoro-3-(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-3-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 104780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).