N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride

C23H32ClN7O2S — CID 68593659

IUPACN-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride
SMILESCCn1cc(CN2CCN(c3nccnc3-c3ccc(CNS(C)(=O)=O)cc3)CC2)c(C)n1.Cl
InChIInChI=1S/C23H31N7O2S.ClH/c1-4-30-17-21(18(2)27-30)16-28-11-13-29(14-12-28)23-22(24-9-10-25-23)20-7-5-19(6-8-20)15-26-33(3,31)32;/h5-10,17,26H,4,11-16H2,1-3H3;1H
InChIKeyVIJDIEQGONLYAK-UHFFFAOYSA-N
MW506.08 g/mol
LogP2.46
Rot. Bonds8

About N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride

N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride (PubChem CID 68593659) has the molecular formula C23H32ClN7O2S and a molecular weight of 506.08 g/mol. Its IUPAC name is N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride
PubChem CID68593659
Molecular FormulaC23H32ClN7O2S
Molecular Weight506.08 g/mol
Exact Mass505.20
IUPAC NameN-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride
SMILESCCn1cc(CN2CCN(c3nccnc3-c3ccc(CNS(C)(=O)=O)cc3)CC2)c(C)n1.Cl
InChIInChI=1S/C23H31N7O2S.ClH/c1-4-30-17-21(18(2)27-30)16-28-11-13-29(14-12-28)23-22(24-9-10-25-23)20-7-5-19(6-8-20)15-26-33(3,31)32;/h5-10,17,26H,4,11-16H2,1-3H3;1H
InChIKeyVIJDIEQGONLYAK-UHFFFAOYSA-N
XLogP2.46
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.08
LogP ≤ 52.46
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-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride (CID 68593659) is N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride is CCn1cc(CN2CCN(c3nccnc3-c3ccc(CNS(C)(=O)=O)cc3)CC2)c(C)n1.Cl.
What is the InChIKey of N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride?
The InChIKey is VIJDIEQGONLYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S.ClH/c1-4-30-17-21(18(2)27-30)16-28-11-13-29(14-12-28)23-22(24-9-10-25-23)20-7-5-19(6-8-20)15-26-33(3,31)32;/h5-10,17,26H,4,11-16H2,1-3H3;1H.
What are the key properties of N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride?
N-[[4-[3-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride has a molecular weight of 506.08 g/mol, XLogP of 2.46, 8 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-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 68593659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).