N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide

C13H16ClN3O2S — CID 66214863

IUPACN-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H16ClN3O2S/c1-2-5-17(12-8-16-9-12)20(18,19)13-6-11(14)4-3-10(13)7-15/h3-4,6,12,16H,2,5,8-9H2,1H3
InChIKeyMHBLWYLFINLUAX-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.58
Rot. Bonds5

About N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide

N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide (PubChem CID 66214863) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide
PubChem CID66214863
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H16ClN3O2S/c1-2-5-17(12-8-16-9-12)20(18,19)13-6-11(14)4-3-10(13)7-15/h3-4,6,12,16H,2,5,8-9H2,1H3
InChIKeyMHBLWYLFINLUAX-UHFFFAOYSA-N
XLogP1.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide (CID 66214863) is N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide is CCCN(C1CNC1)S(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide?
The InChIKey is MHBLWYLFINLUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-2-5-17(12-8-16-9-12)20(18,19)13-6-11(14)4-3-10(13)7-15/h3-4,6,12,16H,2,5,8-9H2,1H3.
What are the key properties of N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide?
N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide is sourced from PubChem (CID 66214863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).