3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide

C12H13F2N3O3S — CID 166283766

IUPAC3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide
SMILESN#CC1CN(S(=O)(=O)NCC(O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H13F2N3O3S/c13-10-2-1-9(3-11(10)14)12(18)5-16-21(19,20)17-6-8(4-15)7-17/h1-3,8,12,16,18H,5-7H2
InChIKeyPWTACCMPEDVYFN-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.29
Rot. Bonds5

About 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide

3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide (PubChem CID 166283766) has the molecular formula C12H13F2N3O3S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide
PubChem CID166283766
Molecular FormulaC12H13F2N3O3S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide
SMILESN#CC1CN(S(=O)(=O)NCC(O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H13F2N3O3S/c13-10-2-1-9(3-11(10)14)12(18)5-16-21(19,20)17-6-8(4-15)7-17/h1-3,8,12,16,18H,5-7H2
InChIKeyPWTACCMPEDVYFN-UHFFFAOYSA-N
XLogP0.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide?
The IUPAC name of 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide (CID 166283766) is 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide is N#CC1CN(S(=O)(=O)NCC(O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide?
The InChIKey is PWTACCMPEDVYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3S/c13-10-2-1-9(3-11(10)14)12(18)5-16-21(19,20)17-6-8(4-15)7-17/h1-3,8,12,16,18H,5-7H2.
What are the key properties of 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide?
3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide has a molecular weight of 317.32 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]azetidine-1-sulfonamide is sourced from PubChem (CID 166283766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).