3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide

C14H19ClFNO3S — CID 91915412

IUPAC3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CCOC1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H19ClFNO3S/c1-2-6-17(9-11-5-7-20-10-11)21(18,19)12-3-4-14(16)13(15)8-12/h3-4,8,11H,2,5-7,9-10H2,1H3
InChIKeyQBZBMHINNHHHCO-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.92
Rot. Bonds6

About 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide

3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide (PubChem CID 91915412) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
PubChem CID91915412
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC1CCOC1)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H19ClFNO3S/c1-2-6-17(9-11-5-7-20-10-11)21(18,19)12-3-4-14(16)13(15)8-12/h3-4,8,11H,2,5-7,9-10H2,1H3
InChIKeyQBZBMHINNHHHCO-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Chloro-4-fluoro-N-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 91905215
3,5-Difluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91905706
4-Fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915417
3-Fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915437
2-Fluoro-N-methyl-N-[(oxolan-3-YL)methyl]benzene-1-sulfonamide
CID 102554906
1-[(3-Chloro-4-fluorophenyl)sulfonyl]pyrrolidine
CID 697773
3-chloro-N-(2-cyanoethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 53591259
((3R*,4R*)-1-[(3-chlorophenyl)sulfonyl]-4-{[ethyl(methyl)amino]methyl}-3-pyrrolidinyl)methanol
CID 72941145
2-chloro-N-(2-cyanoethyl)-6-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 84599968
3,4-Difluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91905715
2-Fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915419
2,4-Difluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915423

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide (CID 91915412) is 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide is CCCN(CC1CCOC1)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
The InChIKey is QBZBMHINNHHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-2-6-17(9-11-5-7-20-10-11)21(18,19)12-3-4-14(16)13(15)8-12/h3-4,8,11H,2,5-7,9-10H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide?
3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide has a molecular weight of 335.83 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 91915412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).