N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide

C22H29N7O2S — CID 59321840

IUPACN-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide
SMILESCc1c(CN2CCN(c3nccnc3-c3ccc(CNS(C)(=O)=O)cc3)CC2)cnn1C
InChIInChI=1S/C22H29N7O2S/c1-17-20(15-25-27(17)2)16-28-10-12-29(13-11-28)22-21(23-8-9-24-22)19-6-4-18(5-7-19)14-26-32(3,30)31/h4-9,15,26H,10-14,16H2,1-3H3
InChIKeyHKKOCBUXYDISJK-UHFFFAOYSA-N
MW455.59 g/mol
LogP1.56
Rot. Bonds7

About N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide

N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide (PubChem CID 59321840) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide
PubChem CID59321840
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC NameN-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide
SMILESCc1c(CN2CCN(c3nccnc3-c3ccc(CNS(C)(=O)=O)cc3)CC2)cnn1C
InChIInChI=1S/C22H29N7O2S/c1-17-20(15-25-27(17)2)16-28-10-12-29(13-11-28)22-21(23-8-9-24-22)19-6-4-18(5-7-19)14-26-32(3,30)31/h4-9,15,26H,10-14,16H2,1-3H3
InChIKeyHKKOCBUXYDISJK-UHFFFAOYSA-N
XLogP1.56
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide (CID 59321840) is N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide is Cc1c(CN2CCN(c3nccnc3-c3ccc(CNS(C)(=O)=O)cc3)CC2)cnn1C.
What is the InChIKey of N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is HKKOCBUXYDISJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-17-20(15-25-27(17)2)16-28-10-12-29(13-11-28)22-21(23-8-9-24-22)19-6-4-18(5-7-19)14-26-32(3,30)31/h4-9,15,26H,10-14,16H2,1-3H3.
What are the key properties of N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 455.59 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59321840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).