1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide

C22H32N4O3S — CID 127026132

IUPAC1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide
SMILESCC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1
InChIInChI=1S/C22H32N4O3S/c1-16(2)17-5-4-6-21(11-17)29-10-9-26-19-7-8-20(26)13-18(12-19)24-30(27,28)22-14-23-25(3)15-22/h4-6,11,14-16,18-20,24H,7-10,12-13H2,1-3H3
InChIKeyXEDXTUWUEDMFNK-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.90
Rot. Bonds8

About 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide

1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide (PubChem CID 127026132) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide
PubChem CID127026132
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide
SMILESCC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1
InChIInChI=1S/C22H32N4O3S/c1-16(2)17-5-4-6-21(11-17)29-10-9-26-19-7-8-20(26)13-18(12-19)24-30(27,28)22-14-23-25(3)15-22/h4-6,11,14-16,18-20,24H,7-10,12-13H2,1-3H3
InChIKeyXEDXTUWUEDMFNK-UHFFFAOYSA-N
XLogP2.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide (CID 127026132) is 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide is CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1.
What is the InChIKey of 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide?
The InChIKey is XEDXTUWUEDMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-16(2)17-5-4-6-21(11-17)29-10-9-26-19-7-8-20(26)13-18(12-19)24-30(27,28)22-14-23-25(3)15-22/h4-6,11,14-16,18-20,24H,7-10,12-13H2,1-3H3.
What are the key properties of 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide?
1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide has a molecular weight of 432.59 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[8-[2-(3-propan-2-ylphenoxy)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 127026132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).