N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

C12H17FN2O4S2 — CID 66183403

IUPACN-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17FN2O4S2/c1-3-15(9-7-14-8-9)21(18,19)12-6-10(20(2,16)17)4-5-11(12)13/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeySWXPVVRWTYDUGG-UHFFFAOYSA-N
MW336.41 g/mol
LogP0.21
Rot. Bonds5

About N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide

N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (PubChem CID 66183403) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
PubChem CID66183403
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC NameN-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCN(C1CNC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17FN2O4S2/c1-3-15(9-7-14-8-9)21(18,19)12-6-10(20(2,16)17)4-5-11(12)13/h4-6,9,14H,3,7-8H2,1-2H3
InChIKeySWXPVVRWTYDUGG-UHFFFAOYSA-N
XLogP0.21
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azetidin-3-yl)-N-ethyl-4-methylsulfonylbenzenesulfonamide
CID 66184477
N-(2-aminoethyl)-N-cyclopropyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 61350717
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704
N-ethyl-2,5-difluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60806262
N-(azetidin-3-yl)-N-ethyl-4-iodobenzenesulfonamide
CID 66183635
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454763
N-(azetidin-3-yl)-3-chloro-N-ethyl-2-fluorobenzenesulfonamide
CID 66182987
2-fluoro-N-methyl-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 43571193
N-cyclohexyl-N-ethyl-2,5-difluorobenzenesulfonamide
CID 60516548
2-bromo-N-cyclohexyl-N-ethyl-5-methylsulfonylbenzenesulfonamide
CID 60568415
N-(azetidin-3-yl)-2-chloro-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 66184263
4-chloro-N-ethyl-2-fluoro-N-piperidin-3-ylbenzenesulfonamide
CID 63636247

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide (CID 66183403) is N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is CCN(C1CNC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is SWXPVVRWTYDUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-3-15(9-7-14-8-9)21(18,19)12-6-10(20(2,16)17)4-5-11(12)13/h4-6,9,14H,3,7-8H2,1-2H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide?
N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 66183403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).