N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide

C12H16ClFN2O2S — CID 66215680

IUPACN-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2S/c1-2-5-16(10-7-15-8-10)19(17,18)12-4-3-9(14)6-11(12)13/h3-4,6,10,15H,2,5,7-8H2,1H3
InChIKeyBRJKOAFJMYZGPS-UHFFFAOYSA-N
MW306.79 g/mol
LogP1.85
Rot. Bonds5

About N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide

N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide (PubChem CID 66215680) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide
PubChem CID66215680
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC NameN-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2S/c1-2-5-16(10-7-15-8-10)19(17,18)12-4-3-9(14)6-11(12)13/h3-4,6,10,15H,2,5,7-8H2,1H3
InChIKeyBRJKOAFJMYZGPS-UHFFFAOYSA-N
XLogP1.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60807123
N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide
CID 66216474
2-chloro-N-ethyl-4-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63299481
2-chloro-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60806432
N-(azetidin-3-yl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 66214666
N-(azetidin-3-yl)-3,5-dichloro-N-propylbenzenesulfonamide
CID 66215475
2-chloro-4-fluoro-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63644245
N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide
CID 66214863
2-bromo-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119993945
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
CID 102920018
N-(azetidin-3-yl)-2,4-dimethoxy-N-propylbenzenesulfonamide
CID 66214874
2-chloro-4-fluoro-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608467

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide (CID 66215680) is N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide is CCCN(C1CNC1)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide?
The InChIKey is BRJKOAFJMYZGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-2-5-16(10-7-15-8-10)19(17,18)12-4-3-9(14)6-11(12)13/h3-4,6,10,15H,2,5,7-8H2,1H3.
What are the key properties of N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide?
N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide has a molecular weight of 306.79 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 66215680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).