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

C14H16FNO3S — CID 116529017

IUPACN-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H16FNO3S/c1-2-16(12-6-7-12)20(18,19)14-8-5-11(4-3-9-17)10-13(14)15/h5,8,10,12,17H,2,6-7,9H2,1H3
InChIKeyMHXLYVXRIOLWCS-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.34
Rot. Bonds4

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

N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 116529017) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID116529017
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC NameN-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C14H16FNO3S/c1-2-16(12-6-7-12)20(18,19)14-8-5-11(4-3-9-17)10-13(14)15/h5,8,10,12,17H,2,6-7,9H2,1H3
InChIKeyMHXLYVXRIOLWCS-UHFFFAOYSA-N
XLogP1.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.34
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

4-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 116529477
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 116529080
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
4-(aminomethyl)-N-cyclopropyl-N-ethyl-2-fluorobenzenesulfonamide
CID 79186964
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-N-ethyl-2-methylbenzenesulfonamide
CID 60846231
3-[3-fluoro-4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 116529043
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174
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-butyl-N-cyclopropyl-2-fluoro-4-(hydroxymethyl)benzenesulfonamide
CID 79186883

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 116529017) is N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCN(C1CC1)S(=O)(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is MHXLYVXRIOLWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-2-16(12-6-7-12)20(18,19)14-8-5-11(4-3-9-17)10-13(14)15/h5,8,10,12,17H,2,6-7,9H2,1H3.
What are the key properties of N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 297.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 116529017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).