2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H26Cl2N4O2S — CID 58561161

IUPAC2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C3CCNCC3)c2)cc1Cl
InChIInChI=1S/C23H26Cl2N4O2S/c1-14-22(15(2)29(3)27-14)28-32(30,31)23-20(24)12-19(13-21(23)25)18-6-4-5-17(11-18)16-7-9-26-10-8-16/h4-6,11-13,16,26,28H,7-10H2,1-3H3
InChIKeyDXXLBIFNGOCDOY-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.28
Rot. Bonds5

About 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561161) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561161
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C3CCNCC3)c2)cc1Cl
InChIInChI=1S/C23H26Cl2N4O2S/c1-14-22(15(2)29(3)27-14)28-32(30,31)23-20(24)12-19(13-21(23)25)18-6-4-5-17(11-18)16-7-9-26-10-8-16/h4-6,11-13,16,26,28H,7-10H2,1-3H3
InChIKeyDXXLBIFNGOCDOY-UHFFFAOYSA-N
XLogP5.28
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561161) is 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2cccc(C3CCNCC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is DXXLBIFNGOCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2S/c1-14-22(15(2)29(3)27-14)28-32(30,31)23-20(24)12-19(13-21(23)25)18-6-4-5-17(11-18)16-7-9-26-10-8-16/h4-6,11-13,16,26,28H,7-10H2,1-3H3.
What are the key properties of 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 493.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-piperidin-4-ylphenyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).