4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide

C12H13FN2O3S — CID 82921206

IUPAC4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide
SMILESN#CCC1(COc2ccc(S(N)(=O)=O)cc2F)CC1
InChIInChI=1S/C12H13FN2O3S/c13-10-7-9(19(15,16)17)1-2-11(10)18-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8H2,(H2,15,16,17)
InChIKeyQRNHBOJWGQDYBU-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.55
Rot. Bonds5

About 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide

4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide (PubChem CID 82921206) has the molecular formula C12H13FN2O3S and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide
PubChem CID82921206
Molecular FormulaC12H13FN2O3S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide
SMILESN#CCC1(COc2ccc(S(N)(=O)=O)cc2F)CC1
InChIInChI=1S/C12H13FN2O3S/c13-10-7-9(19(15,16)17)1-2-11(10)18-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8H2,(H2,15,16,17)
InChIKeyQRNHBOJWGQDYBU-UHFFFAOYSA-N
XLogP1.55
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide (CID 82921206) is 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide is N#CCC1(COc2ccc(S(N)(=O)=O)cc2F)CC1.
What is the InChIKey of 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide?
The InChIKey is QRNHBOJWGQDYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3S/c13-10-7-9(19(15,16)17)1-2-11(10)18-8-12(3-4-12)5-6-14/h1-2,7H,3-5,8H2,(H2,15,16,17).
What are the key properties of 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide?
4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide has a molecular weight of 284.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanomethyl)cyclopropyl]methoxy]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 82921206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).