4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide

C16H22FNO2S — CID 3743359

IUPAC4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
SMILESCC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2S/c1-15(2)11-8-9-16(3,10-11)14(15)18-21(19,20)13-6-4-12(17)5-7-13/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyPBMVETGVYGTZMP-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.32
Rot. Bonds3

About 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide

4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide (PubChem CID 3743359) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
PubChem CID3743359
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
SMILESCC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2S/c1-15(2)11-8-9-16(3,10-11)14(15)18-21(19,20)13-6-4-12(17)5-7-13/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyPBMVETGVYGTZMP-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide (CID 3743359) is 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide is CC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The InChIKey is PBMVETGVYGTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-15(2)11-8-9-16(3,10-11)14(15)18-21(19,20)13-6-4-12(17)5-7-13/h4-7,11,14,18H,8-10H2,1-3H3.
What are the key properties of 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide has a molecular weight of 311.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide is sourced from PubChem (CID 3743359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).