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

C16H22FNO2S — CID 6932703

IUPAC4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1NS(=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/t11-,14+,16+/m1/s1
InChIKeyPBMVETGVYGTZMP-WPGHFRTFSA-N
MW311.42 g/mol
LogP3.32
Rot. Bonds3

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

4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (PubChem CID 6932703) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
PubChem CID6932703
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1NS(=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/t11-,14+,16+/m1/s1
InChIKeyPBMVETGVYGTZMP-WPGHFRTFSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (CID 6932703) is 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is CC1(C)[C@@H]2CC[C@@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The InChIKey is PBMVETGVYGTZMP-WPGHFRTFSA-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/t11-,14+,16+/m1/s1.
What are the key properties of 4-fluoro-N-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
4-fluoro-N-[(1S,2R,4R)-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-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is sourced from PubChem (CID 6932703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).