4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C18H24F3N3O2S — CID 24946542

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(NC2CN3CCC2CC3)cc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O2S/c19-18(20,21)15-9-14(23-16-11-24-7-5-13(16)6-8-24)3-4-17(15)27(25,26)22-10-12-1-2-12/h3-4,9,12-13,16,22-23H,1-2,5-8,10-11H2
InChIKeyFQXWTIPTBMKIOQ-UHFFFAOYSA-N
MW403.47 g/mol
LogP2.90
Rot. Bonds6

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24946542) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24946542
Molecular FormulaC18H24F3N3O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(NC2CN3CCC2CC3)cc1C(F)(F)F
InChIInChI=1S/C18H24F3N3O2S/c19-18(20,21)15-9-14(23-16-11-24-7-5-13(16)6-8-24)3-4-17(15)27(25,26)22-10-12-1-2-12/h3-4,9,12-13,16,22-23H,1-2,5-8,10-11H2
InChIKeyFQXWTIPTBMKIOQ-UHFFFAOYSA-N
XLogP2.90
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 24946542) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CC1)c1ccc(NC2CN3CCC2CC3)cc1C(F)(F)F.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is FQXWTIPTBMKIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2S/c19-18(20,21)15-9-14(23-16-11-24-7-5-13(16)6-8-24)3-4-17(15)27(25,26)22-10-12-1-2-12/h3-4,9,12-13,16,22-23H,1-2,5-8,10-11H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 403.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24946542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).