3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide

C28H29Cl2N3O5S — CID 57493704

IUPAC3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2occc2nc1OCc1ccc(Cl)c(OCC2CCN(C)CC2)c1
InChIInChI=1S/C28H29Cl2N3O5S/c1-18-21(29)4-3-5-27(18)39(34,35)32-24-15-26-23(10-13-36-26)31-28(24)38-17-20-6-7-22(30)25(14-20)37-16-19-8-11-33(2)12-9-19/h3-7,10,13-15,19,32H,8-9,11-12,16-17H2,1-2H3
InChIKeyROYNKLBGKUXIDM-UHFFFAOYSA-N
MW590.53 g/mol
LogP6.54
Rot. Bonds9

About 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide

3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide (PubChem CID 57493704) has the molecular formula C28H29Cl2N3O5S and a molecular weight of 590.53 g/mol. Its IUPAC name is 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide
PubChem CID57493704
Molecular FormulaC28H29Cl2N3O5S
Molecular Weight590.53 g/mol
Exact Mass589.12
IUPAC Name3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cc2occc2nc1OCc1ccc(Cl)c(OCC2CCN(C)CC2)c1
InChIInChI=1S/C28H29Cl2N3O5S/c1-18-21(29)4-3-5-27(18)39(34,35)32-24-15-26-23(10-13-36-26)31-28(24)38-17-20-6-7-22(30)25(14-20)37-16-19-8-11-33(2)12-9-19/h3-7,10,13-15,19,32H,8-9,11-12,16-17H2,1-2H3
InChIKeyROYNKLBGKUXIDM-UHFFFAOYSA-N
XLogP6.54
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide (CID 57493704) is 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cc2occc2nc1OCc1ccc(Cl)c(OCC2CCN(C)CC2)c1.
What is the InChIKey of 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide?
The InChIKey is ROYNKLBGKUXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O5S/c1-18-21(29)4-3-5-27(18)39(34,35)32-24-15-26-23(10-13-36-26)31-28(24)38-17-20-6-7-22(30)25(14-20)37-16-19-8-11-33(2)12-9-19/h3-7,10,13-15,19,32H,8-9,11-12,16-17H2,1-2H3.
What are the key properties of 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide?
3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide has a molecular weight of 590.53 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]furo[3,2-b]pyridin-6-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 57493704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).