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

C15H18FNO3S — CID 116529197

IUPACN-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCC1(NS(=O)(=O)c2ccc(C#CCO)cc2F)CCC1
InChIInChI=1S/C15H18FNO3S/c1-2-15(8-4-9-15)17-21(19,20)14-7-6-12(5-3-10-18)11-13(14)16/h6-7,11,17-18H,2,4,8-10H2,1H3
InChIKeyKNVCOCXDHDYWHC-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.78
Rot. Bonds4

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

N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 116529197) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID116529197
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC NameN-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCCC1(NS(=O)(=O)c2ccc(C#CCO)cc2F)CCC1
InChIInChI=1S/C15H18FNO3S/c1-2-15(8-4-9-15)17-21(19,20)14-7-6-12(5-3-10-18)11-13(14)16/h6-7,11,17-18H,2,4,8-10H2,1H3
InChIKeyKNVCOCXDHDYWHC-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.78
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

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
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]-N-methylacetamide
CID 116528980
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933
N-(2-ethoxypropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529182
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
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-methylsulfanylbutyl)benzenesulfonamide
CID 116529198
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
N-cyclopropyl-N-ethyl-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529017
2-fluoro-N-(2-hydroxyethyl)-4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 116529055

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 116529197) is N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CCC1(NS(=O)(=O)c2ccc(C#CCO)cc2F)CCC1.
What is the InChIKey of N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is KNVCOCXDHDYWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-15(8-4-9-15)17-21(19,20)14-7-6-12(5-3-10-18)11-13(14)16/h6-7,11,17-18H,2,4,8-10H2,1H3.
What are the key properties of N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 311.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylcyclobutyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 116529197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).