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

C14H18FNO3S2 — CID 116529198

IUPAC2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNO3S2/c1-11(20-2)7-8-16-21(18,19)14-6-5-12(4-3-9-17)10-13(14)15/h5-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyPETHHFFBBJSKLD-UHFFFAOYSA-N
MW331.43 g/mol
LogP1.59
Rot. Bonds6

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

2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 116529198) has the molecular formula C14H18FNO3S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
PubChem CID116529198
Molecular FormulaC14H18FNO3S2
Molecular Weight331.43 g/mol
Exact Mass331.07
IUPAC Name2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
SMILESCSC(C)CCNS(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNO3S2/c1-11(20-2)7-8-16-21(18,19)14-6-5-12(4-3-9-17)10-13(14)15/h5-6,10-11,16-17H,7-9H2,1-2H3
InChIKeyPETHHFFBBJSKLD-UHFFFAOYSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
4-(ethylaminomethyl)-2-fluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082337
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
CID 116528980
3-amino-2,4-difluoro-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 107343857
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
2-fluoro-N-(furan-2-ylmethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116528903
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 116529219

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide (CID 116529198) is 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is CSC(C)CCNS(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is PETHHFFBBJSKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S2/c1-11(20-2)7-8-16-21(18,19)14-6-5-12(4-3-9-17)10-13(14)15/h5-6,10-11,16-17H,7-9H2,1-2H3.
What are the key properties of 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide?
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 331.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 116529198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).