3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide

C13H14F2N4O2S — CID 154870421

IUPAC3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide
SMILESO=S(=O)(NCc1cnn(-c2ccccc2)n1)C1CC(F)(F)C1
InChIInChI=1S/C13H14F2N4O2S/c14-13(15)6-12(7-13)22(20,21)17-9-10-8-16-19(18-10)11-4-2-1-3-5-11/h1-5,8,12,17H,6-7,9H2
InChIKeyLIUGVFUADFQHKP-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.48
Rot. Bonds5

About 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide

3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide (PubChem CID 154870421) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide
PubChem CID154870421
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC Name3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide
SMILESO=S(=O)(NCc1cnn(-c2ccccc2)n1)C1CC(F)(F)C1
InChIInChI=1S/C13H14F2N4O2S/c14-13(15)6-12(7-13)22(20,21)17-9-10-8-16-19(18-10)11-4-2-1-3-5-11/h1-5,8,12,17H,6-7,9H2
InChIKeyLIUGVFUADFQHKP-UHFFFAOYSA-N
XLogP1.48
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide?
The IUPAC name of 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide (CID 154870421) is 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide is O=S(=O)(NCc1cnn(-c2ccccc2)n1)C1CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide?
The InChIKey is LIUGVFUADFQHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-13(15)6-12(7-13)22(20,21)17-9-10-8-16-19(18-10)11-4-2-1-3-5-11/h1-5,8,12,17H,6-7,9H2.
What are the key properties of 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide?
3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide has a molecular weight of 328.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(2-phenyltriazol-4-yl)methyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 154870421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).