4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

C22H31N3O3S — CID 127026147

IUPAC4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C22H31N3O3S/c1-17(2)21-5-3-4-6-22(21)28-16-15-25-13-11-19(12-14-25)24-29(26,27)20-9-7-18(23)8-10-20/h3-10,17,19,24H,11-16,23H2,1-2H3
InChIKeyZVHKXSJDZHWOSZ-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.21
Rot. Bonds8

About 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide

4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 127026147) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
PubChem CID127026147
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C22H31N3O3S/c1-17(2)21-5-3-4-6-22(21)28-16-15-25-13-11-19(12-14-25)24-29(26,27)20-9-7-18(23)8-10-20/h3-10,17,19,24H,11-16,23H2,1-2H3
InChIKeyZVHKXSJDZHWOSZ-UHFFFAOYSA-N
XLogP3.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide (CID 127026147) is 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is ZVHKXSJDZHWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-17(2)21-5-3-4-6-22(21)28-16-15-25-13-11-19(12-14-25)24-29(26,27)20-9-7-18(23)8-10-20/h3-10,17,19,24H,11-16,23H2,1-2H3.
What are the key properties of 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide?
4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 127026147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).