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

C14H16FNO4S — CID 107650554

IUPAC3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H16FNO4S/c15-14-9-13(6-5-11(14)3-1-7-17)21(18,19)16-10-12-4-2-8-20-12/h5-6,9,12,16-17H,2,4,7-8,10H2
InChIKeyAKKBSRASWFLUOB-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.63
Rot. Bonds4

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

3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 107650554) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID107650554
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Name3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCO1)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C14H16FNO4S/c15-14-9-13(6-5-11(14)3-1-7-17)21(18,19)16-10-12-4-2-8-20-12/h5-6,9,12,16-17H,2,4,7-8,10H2
InChIKeyAKKBSRASWFLUOB-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.63
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

N-(2-cyclopropylpropyl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107651966
5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
3-[2-fluoro-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202481
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
N,2-dimethyl-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 7477477
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
N-[2-[[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethyl]acetamide
CID 107650672
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 107650554) is 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CCCO1)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is AKKBSRASWFLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4S/c15-14-9-13(6-5-11(14)3-1-7-17)21(18,19)16-10-12-4-2-8-20-12/h5-6,9,12,16-17H,2,4,7-8,10H2.
What are the key properties of 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107650554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).