2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide

C21H28BrN3O4S — CID 167919814

IUPAC2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCOC1)S(=O)(=O)c1ccc(NCC23CC(CCO2)C3)cc1Br
InChIInChI=1S/C21H28BrN3O4S/c22-19-10-18(24-15-21-11-16(12-21)5-9-29-21)2-3-20(19)30(26,27)25(7-1-6-23)13-17-4-8-28-14-17/h2-3,10,16-17,24H,1,4-5,7-9,11-15H2
InChIKeyPUAATEFADYOSKB-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.37
Rot. Bonds9

About 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide

2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 167919814) has the molecular formula C21H28BrN3O4S and a molecular weight of 498.44 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID167919814
Molecular FormulaC21H28BrN3O4S
Molecular Weight498.44 g/mol
Exact Mass497.10
IUPAC Name2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESN#CCCN(CC1CCOC1)S(=O)(=O)c1ccc(NCC23CC(CCO2)C3)cc1Br
InChIInChI=1S/C21H28BrN3O4S/c22-19-10-18(24-15-21-11-16(12-21)5-9-29-21)2-3-20(19)30(26,27)25(7-1-6-23)13-17-4-8-28-14-17/h2-3,10,16-17,24H,1,4-5,7-9,11-15H2
InChIKeyPUAATEFADYOSKB-UHFFFAOYSA-N
XLogP3.37
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 167919814) is 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide is N#CCCN(CC1CCOC1)S(=O)(=O)c1ccc(NCC23CC(CCO2)C3)cc1Br.
What is the InChIKey of 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is PUAATEFADYOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O4S/c22-19-10-18(24-15-21-11-16(12-21)5-9-29-21)2-3-20(19)30(26,27)25(7-1-6-23)13-17-4-8-28-14-17/h2-3,10,16-17,24H,1,4-5,7-9,11-15H2.
What are the key properties of 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide?
2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanoethyl)-4-(2-oxabicyclo[3.1.1]heptan-1-ylmethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 167919814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).