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

C21H32N4O3S — CID 127038282

IUPACN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIInChI=1S/C21H32N4O3S/c1-21(2,3)19-7-5-6-8-20(19)28-14-13-25-11-9-17(10-12-25)23-29(26,27)18-15-22-24(4)16-18/h5-8,15-17,23H,9-14H2,1-4H3
InChIKeyHQWHTQMBSLUFIZ-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.54
Rot. Bonds7

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

N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 127038282) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide
PubChem CID127038282
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1
InChIInChI=1S/C21H32N4O3S/c1-21(2,3)19-7-5-6-8-20(19)28-14-13-25-11-9-17(10-12-25)23-29(26,27)18-15-22-24(4)16-18/h5-8,15-17,23H,9-14H2,1-4H3
InChIKeyHQWHTQMBSLUFIZ-UHFFFAOYSA-N
XLogP2.54
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.54
H-Bond Donors ≤ 51
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]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide (CID 127038282) is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3C(C)(C)C)CC2)cn1.
What is the InChIKey of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is HQWHTQMBSLUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-21(2,3)19-7-5-6-8-20(19)28-14-13-25-11-9-17(10-12-25)23-29(26,27)18-15-22-24(4)16-18/h5-8,15-17,23H,9-14H2,1-4H3.
What are the key properties of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide?
N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 420.58 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 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]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 127038282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).