2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide

C14H18FNO4S — CID 116529055

IUPAC2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNO4S/c1-2-7-16(8-10-18)21(19,20)14-6-5-12(4-3-9-17)11-13(14)15/h5-6,11,17-18H,2,7-10H2,1H3
InChIKeyVZCGGLJXEIYULO-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.56
Rot. Bonds6

About 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide

2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide (PubChem CID 116529055) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
PubChem CID116529055
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H18FNO4S/c1-2-7-16(8-10-18)21(19,20)14-6-5-12(4-3-9-17)11-13(14)15/h5-6,11,17-18H,2,7-10H2,1H3
InChIKeyVZCGGLJXEIYULO-UHFFFAOYSA-N
XLogP0.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.56
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

4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-propylbenzenesulfonamide
CID 116529413
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dipropylbenzenesulfonamide
CID 60823041
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 116529080
N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529017
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
N-butyl-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61447827
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
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
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide (CID 116529055) is 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide is CCCN(CCO)S(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
The InChIKey is VZCGGLJXEIYULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-7-16(8-10-18)21(19,20)14-6-5-12(4-3-9-17)11-13(14)15/h5-6,11,17-18H,2,7-10H2,1H3.
What are the key properties of 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide?
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 116529055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).