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

C14H18FNO4S — CID 107651653

IUPAC3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H18FNO4S/c1-14(2,18)10-16(3)21(19,20)12-7-6-11(5-4-8-17)13(15)9-12/h6-7,9,17-18H,8,10H2,1-3H3
InChIKeyZPIZGVFBOIDDDN-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.56
Rot. Bonds4

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

3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 107651653) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID107651653
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)O)S(=O)(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H18FNO4S/c1-14(2,18)10-16(3)21(19,20)12-7-6-11(5-4-8-17)13(15)9-12/h6-7,9,17-18H,8,10H2,1-3H3
InChIKeyZPIZGVFBOIDDDN-UHFFFAOYSA-N
XLogP0.56
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 107650604
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-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 107650759
N-(2,2-difluoroethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 107652034
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
4-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzenesulfonamide
CID 107652771
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107651957
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-ol
CID 107650475
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 107651653) is 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)O)S(=O)(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is ZPIZGVFBOIDDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-14(2,18)10-16(3)21(19,20)12-7-6-11(5-4-8-17)13(15)9-12/h6-7,9,17-18H,8,10H2,1-3H3.
What are the key properties of 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 315.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107651653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).