4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C20H27F3N2O3S — CID 24947618

IUPAC4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F
InChIInChI=1S/C20H27F3N2O3S/c21-20(22,23)17-11-16(25-18-10-14-1-2-15(18)9-14)3-4-19(17)29(26,27)24-12-13-5-7-28-8-6-13/h3-4,11,13-15,18,24-25H,1-2,5-10,12H2
InChIKeyHILMQIKQSRPXBZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.01
Rot. Bonds6

About 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide

4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24947618) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24947618
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CCOCC1)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F
InChIInChI=1S/C20H27F3N2O3S/c21-20(22,23)17-11-16(25-18-10-14-1-2-15(18)9-14)3-4-19(17)29(26,27)24-12-13-5-7-28-8-6-13/h3-4,11,13-15,18,24-25H,1-2,5-10,12H2
InChIKeyHILMQIKQSRPXBZ-UHFFFAOYSA-N
XLogP4.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 24947618) is 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CCOCC1)c1ccc(NC2CC3CCC2C3)cc1C(F)(F)F.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HILMQIKQSRPXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c21-20(22,23)17-11-16(25-18-10-14-1-2-15(18)9-14)3-4-19(17)29(26,27)24-12-13-5-7-28-8-6-13/h3-4,11,13-15,18,24-25H,1-2,5-10,12H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 432.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylamino)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24947618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).