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

C26H30Cl2N4O4S — CID 11376475

IUPAC3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2cccc(Cl)c2C)c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)n1
InChIInChI=1S/C26H30Cl2N4O4S/c1-17-14-29-25(31-37(33,34)24-6-4-5-21(27)18(24)2)26(30-17)36-16-20-7-8-22(28)23(13-20)35-15-19-9-11-32(3)12-10-19/h4-8,13-14,19H,9-12,15-16H2,1-3H3,(H,29,31)
InChIKeyWKULWYUQRYCELV-UHFFFAOYSA-N
MW565.52 g/mol
LogP5.50
Rot. Bonds9

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

3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide (PubChem CID 11376475) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide
PubChem CID11376475
Molecular FormulaC26H30Cl2N4O4S
Molecular Weight565.52 g/mol
Exact Mass564.14
IUPAC Name3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide
SMILESCc1cnc(NS(=O)(=O)c2cccc(Cl)c2C)c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)n1
InChIInChI=1S/C26H30Cl2N4O4S/c1-17-14-29-25(31-37(33,34)24-6-4-5-21(27)18(24)2)26(30-17)36-16-20-7-8-22(28)23(13-20)35-15-19-9-11-32(3)12-10-19/h4-8,13-14,19H,9-12,15-16H2,1-3H3,(H,29,31)
InChIKeyWKULWYUQRYCELV-UHFFFAOYSA-N
XLogP5.50
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide (CID 11376475) is 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide is Cc1cnc(NS(=O)(=O)c2cccc(Cl)c2C)c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)n1.
What is the InChIKey of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is WKULWYUQRYCELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-17-14-29-25(31-37(33,34)24-6-4-5-21(27)18(24)2)26(30-17)36-16-20-7-8-22(28)23(13-20)35-15-19-9-11-32(3)12-10-19/h4-8,13-14,19H,9-12,15-16H2,1-3H3,(H,29,31).
What are the key properties of 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 565.52 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-5-methylpyrazin-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 11376475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).