4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride

C25H31ClFN5O3S — CID 67367725

IUPAC4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCOCc1ccc(-c2nccnc2N2CCN(CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C25H30FN5O3S.ClH/c1-29(35(32,33)23-9-7-22(26)8-10-23)13-14-30-15-17-31(18-16-30)25-24(27-11-12-28-25)21-5-3-20(4-6-21)19-34-2;/h3-12H,13-19H2,1-2H3;1H
InChIKeyFSHQJXWNLDSHOM-UHFFFAOYSA-N
MW536.07 g/mol
LogP3.29
Rot. Bonds9

About 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride

4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 67367725) has the molecular formula C25H31ClFN5O3S and a molecular weight of 536.07 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID67367725
Molecular FormulaC25H31ClFN5O3S
Molecular Weight536.07 g/mol
Exact Mass535.18
IUPAC Name4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCOCc1ccc(-c2nccnc2N2CCN(CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C25H30FN5O3S.ClH/c1-29(35(32,33)23-9-7-22(26)8-10-23)13-14-30-15-17-31(18-16-30)25-24(27-11-12-28-25)21-5-3-20(4-6-21)19-34-2;/h3-12H,13-19H2,1-2H3;1H
InChIKeyFSHQJXWNLDSHOM-UHFFFAOYSA-N
XLogP3.29
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.07
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride (CID 67367725) is 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride is COCc1ccc(-c2nccnc2N2CCN(CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl.
What is the InChIKey of 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is FSHQJXWNLDSHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S.ClH/c1-29(35(32,33)23-9-7-22(26)8-10-23)13-14-30-15-17-31(18-16-30)25-24(27-11-12-28-25)21-5-3-20(4-6-21)19-34-2;/h3-12H,13-19H2,1-2H3;1H.
What are the key properties of 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 536.07 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[3-[4-(methoxymethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 67367725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).