4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

C14H18FNO4S — CID 62986221

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO4S/c1-16(8-4-10-20-2)21(18,19)14-7-6-13(15)11-12(14)5-3-9-17/h6-7,11,17H,4,8-10H2,1-2H3
InChIKeyZRGAEIXPBCGEOZ-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.83
Rot. Bonds6

About 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 62986221) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID62986221
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C14H18FNO4S/c1-16(8-4-10-20-2)21(18,19)14-7-6-13(15)11-12(14)5-3-9-17/h6-7,11,17H,4,8-10H2,1-2H3
InChIKeyZRGAEIXPBCGEOZ-UHFFFAOYSA-N
XLogP0.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168
3-[2-fluoro-5-[[3-methoxypropyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 63009869
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
2,4-difluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 74225327
2-(3-aminoprop-1-ynyl)-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61447521
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N,3-dimethylbenzenesulfonamide
CID 61428457
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
4-(chloromethyl)-2-fluoro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 79187004
2,4-difluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 78870952

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide (CID 62986221) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is ZRGAEIXPBCGEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-16(8-4-10-20-2)21(18,19)14-7-6-13(15)11-12(14)5-3-9-17/h6-7,11,17H,4,8-10H2,1-2H3.
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 62986221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).