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

C22H28N6O2S — CID 58561108

IUPAC4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNC(C)C3)c2)cc1
InChIInChI=1S/C22H28N6O2S/c1-15-14-28(12-11-23-15)21-13-19(9-10-24-21)18-5-7-20(8-6-18)31(29,30)26-22-16(2)25-27(4)17(22)3/h5-10,13,15,23,26H,11-12,14H2,1-4H3
InChIKeyDSMKXBKHYODZJE-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.70
Rot. Bonds5

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

4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561108) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561108
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNC(C)C3)c2)cc1
InChIInChI=1S/C22H28N6O2S/c1-15-14-28(12-11-23-15)21-13-19(9-10-24-21)18-5-7-20(8-6-18)31(29,30)26-22-16(2)25-27(4)17(22)3/h5-10,13,15,23,26H,11-12,14H2,1-4H3
InChIKeyDSMKXBKHYODZJE-UHFFFAOYSA-N
XLogP2.70
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561108) is 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCNC(C)C3)c2)cc1.
What is the InChIKey of 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is DSMKXBKHYODZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15-14-28(12-11-23-15)21-13-19(9-10-24-21)18-5-7-20(8-6-18)31(29,30)26-22-16(2)25-27(4)17(22)3/h5-10,13,15,23,26H,11-12,14H2,1-4H3.
What are the key properties of 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylpiperazin-1-yl)-4-pyridinyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).