N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide

C22H34N4O3S — CID 127041564

IUPACN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide
SMILESCN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C22H34N4O3S/c1-22(2,3)20-8-6-7-9-21(20)29-15-14-26-12-10-18(11-13-26)25(5)30(27,28)19-16-23-24(4)17-19/h6-9,16-18H,10-15H2,1-5H3
InChIKeyMKSFZMXFGKIKIM-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.88
Rot. Bonds7

About N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide

N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide (PubChem CID 127041564) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide
PubChem CID127041564
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide
SMILESCN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C22H34N4O3S/c1-22(2,3)20-8-6-7-9-21(20)29-15-14-26-12-10-18(11-13-26)25(5)30(27,28)19-16-23-24(4)17-19/h6-9,16-18H,10-15H2,1-5H3
InChIKeyMKSFZMXFGKIKIM-UHFFFAOYSA-N
XLogP2.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide (CID 127041564) is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide is CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide?
The InChIKey is MKSFZMXFGKIKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-22(2,3)20-8-6-7-9-21(20)29-15-14-26-12-10-18(11-13-26)25(5)30(27,28)19-16-23-24(4)17-19/h6-9,16-18H,10-15H2,1-5H3.
What are the key properties of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide?
N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide has a molecular weight of 434.61 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 127041564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).