3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide

C29H33Cl2N3O5S — CID 23122420

About 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide

3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide (PubChem CID 23122420) has the molecular formula C29H33Cl2N3O5S and a molecular weight of 606.57 g/mol. Its IUPAC name is 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide
• PubChem CID: 23122420
• Molecular Formula: C29H33Cl2N3O5S
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.15
• IUPAC Name: 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide
• SMILES: Cc1c(Cl)cccc1S(=O)(=O)Nc1c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)ncc2c1OCCC2
• InChI: InChI=1S/C29H33Cl2N3O5S/c1-19-23(30)6-3-7-26(19)40(35,36)33-27-28-22(5-4-14-37-28)16-32-29(27)39-18-21-8-9-24(31)25(15-21)38-17-20-10-12-34(2)13-11-20/h3,6-9,15-16,20,33H,4-5,10-14,17-18H2,1-2H3
• InChIKey: NNXHYHCWNBMTIB-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide?

The IUPAC name of 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide (CID 23122420) is 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide?

The canonical SMILES for 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1c(OCc2ccc(Cl)c(OCC3CCN(C)CC3)c2)ncc2c1OCCC2.

What is the InChIKey of 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide?

The InChIKey is NNXHYHCWNBMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O5S/c1-19-23(30)6-3-7-26(19)40(35,36)33-27-28-22(5-4-14-37-28)16-32-29(27)39-18-21-8-9-24(31)25(15-21)38-17-20-10-12-34(2)13-11-20/h3,6-9,15-16,20,33H,4-5,10-14,17-18H2,1-2H3.

What are the key properties of 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide?

3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide has a molecular weight of 606.57 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[7-[[4-chloro-3-[(1-methylpiperidin-4-yl)methoxy]phenyl]methoxy]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-8-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 23122420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).