N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide

C21H32N4O3S — CID 127041259

IUPACN,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C21H32N4O3S/c1-17(2)20-7-5-6-8-21(20)28-14-13-25-11-9-18(10-12-25)24(4)29(26,27)19-15-22-23(3)16-19/h5-8,15-18H,9-14H2,1-4H3
InChIKeyDENZLVKUHPRTLB-UHFFFAOYSA-N
MW420.58 g/mol
LogP2.71
Rot. Bonds8

About N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide

N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide (PubChem CID 127041259) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide
PubChem CID127041259
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C21H32N4O3S/c1-17(2)20-7-5-6-8-21(20)28-14-13-25-11-9-18(10-12-25)24(4)29(26,27)19-15-22-23(3)16-19/h5-8,15-18H,9-14H2,1-4H3
InChIKeyDENZLVKUHPRTLB-UHFFFAOYSA-N
XLogP2.71
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide?
The IUPAC name of N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide (CID 127041259) is N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide?
The canonical SMILES for N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide is CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide?
The InChIKey is DENZLVKUHPRTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-17(2)20-7-5-6-8-21(20)28-14-13-25-11-9-18(10-12-25)24(4)29(26,27)19-15-22-23(3)16-19/h5-8,15-18H,9-14H2,1-4H3.
What are the key properties of N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide?
N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide has a molecular weight of 420.58 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 127041259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).