3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide

C14H20FNO4S — CID 114951868

IUPAC3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(O)CCOCC2)cc1F
InChIInChI=1S/C14H20FNO4S/c1-11-3-4-12(9-13(11)15)21(18,19)16(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyKGCOIYSZJIPDAP-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.30
Rot. Bonds4

About 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide

3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 114951868) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
PubChem CID114951868
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(O)CCOCC2)cc1F
InChIInChI=1S/C14H20FNO4S/c1-11-3-4-12(9-13(11)15)21(18,19)16(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3
InChIKeyKGCOIYSZJIPDAP-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-sulfonamide
CID 114951778
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 139012579
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103848081
4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
CID 114947189
3-fluoro-N,4-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 71977813
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 114951826
4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 114948672
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide (CID 114951868) is 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2(O)CCOCC2)cc1F.
What is the InChIKey of 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is KGCOIYSZJIPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-11-3-4-12(9-13(11)15)21(18,19)16(2)10-14(17)5-7-20-8-6-14/h3-4,9,17H,5-8,10H2,1-2H3.
What are the key properties of 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide?
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 317.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 114951868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).