N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C22H28N6O2S — CID 58561340

IUPACN-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIInChI=1S/C22H28N6O2S/c1-16-22(17(2)26(3)25-16)27(4)31(29,30)20-7-5-18(6-8-20)19-9-10-24-21(15-19)28-13-11-23-12-14-28/h5-10,15,23H,11-14H2,1-4H3
InChIKeyFGXSOXXSWXJIQM-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.33
Rot. Bonds5

About N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561340) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561340
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1
InChIInChI=1S/C22H28N6O2S/c1-16-22(17(2)26(3)25-16)27(4)31(29,30)20-7-5-18(6-8-20)19-9-10-24-21(15-19)28-13-11-23-12-14-28/h5-10,15,23H,11-14H2,1-4H3
InChIKeyFGXSOXXSWXJIQM-UHFFFAOYSA-N
XLogP2.33
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561340) is N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1ccc(-c2ccnc(N3CCNCC3)c2)cc1.
What is the InChIKey of N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is FGXSOXXSWXJIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-22(17(2)26(3)25-16)27(4)31(29,30)20-7-5-18(6-8-20)19-9-10-24-21(15-19)28-13-11-23-12-14-28/h5-10,15,23H,11-14H2,1-4H3.
What are the key properties of N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-piperazin-1-yl-4-pyridinyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).