2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H34Cl2N4O2S — CID 58561212

IUPAC2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C23H34Cl2N4O2S/c1-6-29(22-16(2)26-28(5)17(22)3)32(30,31)23-20(24)14-19(15-21(23)25)9-7-8-18-10-12-27(4)13-11-18/h14-15,18H,6-13H2,1-5H3
InChIKeyVHJREOZNHURPGO-UHFFFAOYSA-N
MW501.52 g/mol
LogP5.22
Rot. Bonds8

About 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561212) has the molecular formula C23H34Cl2N4O2S and a molecular weight of 501.52 g/mol. Its IUPAC name is 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561212
Molecular FormulaC23H34Cl2N4O2S
Molecular Weight501.52 g/mol
Exact Mass500.18
IUPAC Name2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl
InChIInChI=1S/C23H34Cl2N4O2S/c1-6-29(22-16(2)26-28(5)17(22)3)32(30,31)23-20(24)14-19(15-21(23)25)9-7-8-18-10-12-27(4)13-11-18/h14-15,18H,6-13H2,1-5H3
InChIKeyVHJREOZNHURPGO-UHFFFAOYSA-N
XLogP5.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561212) is 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is CCN(c1c(C)nn(C)c1C)S(=O)(=O)c1c(Cl)cc(CCCC2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is VHJREOZNHURPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34Cl2N4O2S/c1-6-29(22-16(2)26-28(5)17(22)3)32(30,31)23-20(24)14-19(15-21(23)25)9-7-8-18-10-12-27(4)13-11-18/h14-15,18H,6-13H2,1-5H3.
What are the key properties of 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 501.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-ethyl-4-[3-(1-methylpiperidin-4-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).