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

C26H32ClFN4O3S — CID 67367868

IUPAC4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCOCc1ccc(-c2ncccc2N2CCN(CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C26H31FN4O3S.ClH/c1-29(35(32,33)24-11-9-23(27)10-12-24)14-15-30-16-18-31(19-17-30)25-4-3-13-28-26(25)22-7-5-21(6-8-22)20-34-2;/h3-13H,14-20H2,1-2H3;1H
InChIKeyKWCCERFKXHLGHI-UHFFFAOYSA-N
MW535.09 g/mol
LogP3.90
Rot. Bonds9

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

4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 67367868) has the molecular formula C26H32ClFN4O3S and a molecular weight of 535.09 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID67367868
Molecular FormulaC26H32ClFN4O3S
Molecular Weight535.09 g/mol
Exact Mass534.19
IUPAC Name4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCOCc1ccc(-c2ncccc2N2CCN(CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C26H31FN4O3S.ClH/c1-29(35(32,33)24-11-9-23(27)10-12-24)14-15-30-16-18-31(19-17-30)25-4-3-13-28-26(25)22-7-5-21(6-8-22)20-34-2;/h3-13H,14-20H2,1-2H3;1H
InChIKeyKWCCERFKXHLGHI-UHFFFAOYSA-N
XLogP3.90
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride (CID 67367868) is 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride is COCc1ccc(-c2ncccc2N2CCN(CCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.Cl.
What is the InChIKey of 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is KWCCERFKXHLGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3S.ClH/c1-29(35(32,33)24-11-9-23(27)10-12-24)14-15-30-16-18-31(19-17-30)25-4-3-13-28-26(25)22-7-5-21(6-8-22)20-34-2;/h3-13H,14-20H2,1-2H3;1H.
What are the key properties of 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride?
4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 535.09 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[2-[4-(methoxymethyl)phenyl]-3-pyridinyl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 67367868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).