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

C14H15FN2O3S — CID 107651371

IUPACN-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H15FN2O3S/c1-11(7-8-16)17(2)21(19,20)13-6-5-12(4-3-9-18)14(15)10-13/h5-6,10-11,18H,7,9H2,1-2H3
InChIKeyPVFRICAJUOXUOU-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.09
Rot. Bonds4

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

N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 107651371) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID107651371
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC NameN-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H15FN2O3S/c1-11(7-8-16)17(2)21(19,20)13-6-5-12(4-3-9-18)14(15)10-13/h5-6,10-11,18H,7,9H2,1-2H3
InChIKeyPVFRICAJUOXUOU-UHFFFAOYSA-N
XLogP1.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107650437
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
4-(3-aminoprop-1-ynyl)-3-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 107652598
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651653
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 107650604
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107652725
4-(3-hydroxyprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,3-dimethylbenzenesulfonamide
CID 61455678
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 107651323
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107651261
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
2-chloro-5-[1-cyanopropan-2-yl(methyl)sulfamoyl]-3-fluorobenzoic acid
CID 81450648

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 107651371) is N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CC(CC#N)N(C)S(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is PVFRICAJUOXUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-11(7-8-16)17(2)21(19,20)13-6-5-12(4-3-9-18)14(15)10-13/h5-6,10-11,18H,7,9H2,1-2H3.
What are the key properties of N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107651371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).