2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H26Cl2N6O2S — CID 46179032

IUPAC2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl
InChIInChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyGQRWEJRYCBEXLY-UHFFFAOYSA-N
MW509.46 g/mol
LogP3.96
Rot. Bonds5

About 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46179032) has the molecular formula C22H26Cl2N6O2S and a molecular weight of 509.46 g/mol. Its IUPAC name is 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID46179032
Molecular FormulaC22H26Cl2N6O2S
Molecular Weight509.46 g/mol
Exact Mass508.12
IUPAC Name2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl
InChIInChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
InChIKeyGQRWEJRYCBEXLY-UHFFFAOYSA-N
XLogP3.96
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46179032) is 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is GQRWEJRYCBEXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3.
What are the key properties of 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 509.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46179032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).