3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C15H20FNO3S — CID 107650759

IUPAC3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H20FNO3S/c1-12(2)11-17(3)21(19,20)14-8-7-13(15(16)10-14)6-4-5-9-18/h7-8,10,12,18H,5,9,11H2,1-3H3
InChIKeyLSOMEWCLXNBFFW-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.84
Rot. Bonds5

About 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide

3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 107650759) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID107650759
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C)S(=O)(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C15H20FNO3S/c1-12(2)11-17(3)21(19,20)14-8-7-13(15(16)10-14)6-4-5-9-18/h7-8,10,12,18H,5,9,11H2,1-3H3
InChIKeyLSOMEWCLXNBFFW-UHFFFAOYSA-N
XLogP1.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.84
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

N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
4-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 107652736
4-bromo-3-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 103697508
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653
2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 107650604
4-(4-hydroxybut-1-ynyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62335906
N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168
N-(2,2-difluoroethyl)-2-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 116529206

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 107650759) is 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C)S(=O)(=O)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is LSOMEWCLXNBFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-12(2)11-17(3)21(19,20)14-8-7-13(15(16)10-14)6-4-5-9-18/h7-8,10,12,18H,5,9,11H2,1-3H3.
What are the key properties of 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 313.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 107650759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).