N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

C13H16FNO3S — CID 54926305

IUPACN-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C13H16FNO3S/c1-3-15(2)19(17,18)13-8-7-12(14)10-11(13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3
InChIKeyMBKXKLLKHGAQPB-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.20
Rot. Bonds4

About N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide

N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 54926305) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID54926305
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C13H16FNO3S/c1-3-15(2)19(17,18)13-8-7-12(14)10-11(13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3
InChIKeyMBKXKLLKHGAQPB-UHFFFAOYSA-N
XLogP1.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.20
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-N-(2-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 118740633
3-fluoro-N-(2-hydroxypropyl)-N,2-dimethylbenzenesulfonamide
CID 118740634
N-(2-Hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 232545
N-but-3-enyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 24754648
N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 60153366
N-(3-hydroxypropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 86173844
Bis(2-hydroxyethyl)[(4-fluoro-3-methylphenyl)sulfonyl]amine
CID 24319584
1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-4-ol
CID 28345247
4-fluoro-N-((1-(hydroxymethyl)cyclopropyl)methyl)-2-methylbenzenesulfonamide
CID 49670969
4-fluoro-N-(2-hydroxyethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 71695469
2-fluoro-N,6-dimethyl-N-prop-2-ynylbenzenesulfonamide
CID 121524892
N-(2,2-difluoro-3-hydroxypropyl)-2-fluoro-6-methylbenzenesulfonamide
CID 136532536

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide (CID 54926305) is N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is CCN(C)S(=O)(=O)c1ccc(F)cc1C#CCCO.
What is the InChIKey of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is MBKXKLLKHGAQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-3-15(2)19(17,18)13-8-7-12(14)10-11(13)6-4-5-9-16/h7-8,10,16H,3,5,9H2,1-2H3.
What are the key properties of N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide?
N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-2-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54926305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).