N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide

C23H31ClN2O3S — CID 127026071

IUPACN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide
SMILESCC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O3S/c1-23(2,3)21-9-4-5-10-22(21)29-16-15-26-13-11-19(12-14-26)25-30(27,28)20-8-6-7-18(24)17-20/h4-10,17,19,25H,11-16H2,1-3H3
InChIKeyCDSYKNVOLLYMDM-UHFFFAOYSA-N
MW451.03 g/mol
LogP4.46
Rot. Bonds7

About N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide

N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide (PubChem CID 127026071) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide
PubChem CID127026071
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC NameN-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide
SMILESCC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H31ClN2O3S/c1-23(2,3)21-9-4-5-10-22(21)29-16-15-26-13-11-19(12-14-26)25-30(27,28)20-8-6-7-18(24)17-20/h4-10,17,19,25H,11-16H2,1-3H3
InChIKeyCDSYKNVOLLYMDM-UHFFFAOYSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide (CID 127026071) is N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide is CC(C)(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide?
The InChIKey is CDSYKNVOLLYMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-23(2,3)21-9-4-5-10-22(21)29-16-15-26-13-11-19(12-14-26)25-30(27,28)20-8-6-7-18(24)17-20/h4-10,17,19,25H,11-16H2,1-3H3.
What are the key properties of N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide?
N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide has a molecular weight of 451.03 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-tert-butylphenoxy)ethyl]piperidin-4-yl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 127026071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).