N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C26H28ClF3N4O4S — CID 11563299

IUPACN-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)n1
InChIInChI=1S/C26H28ClF3N4O4S/c1-17-14-31-24(33-39(35,36)23-6-4-3-5-20(23)26(28,29)30)25(32-17)38-16-19-7-8-21(27)22(13-19)37-15-18-9-11-34(2)12-10-18/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H,31,33)
InChIKeyKFJNZGKVSIXICB-UHFFFAOYSA-N
MW585.05 g/mol
LogP5.56
Rot. Bonds9

About N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11563299) has the molecular formula C26H28ClF3N4O4S and a molecular weight of 585.05 g/mol. Its IUPAC name is N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11563299
Molecular FormulaC26H28ClF3N4O4S
Molecular Weight585.05 g/mol
Exact Mass584.15
IUPAC NameN-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)n1
InChIInChI=1S/C26H28ClF3N4O4S/c1-17-14-31-24(33-39(35,36)23-6-4-3-5-20(23)26(28,29)30)25(32-17)38-16-19-7-8-21(27)22(13-19)37-15-18-9-11-34(2)12-10-18/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H,31,33)
InChIKeyKFJNZGKVSIXICB-UHFFFAOYSA-N
XLogP5.56
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.05
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 11563299) is N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)n1.
What is the InChIKey of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KFJNZGKVSIXICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4S/c1-17-14-31-24(33-39(35,36)23-6-4-3-5-20(23)26(28,29)30)25(32-17)38-16-19-7-8-21(27)22(13-19)37-15-18-9-11-34(2)12-10-18/h3-8,13-14,18H,9-12,15-16H2,1-2H3,(H,31,33).
What are the key properties of N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 585.05 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11563299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).