N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide

C25H27ClF2N4O3S — CID 58886433

About N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide

N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide (PubChem CID 58886433) has the molecular formula C25H27ClF2N4O3S and a molecular weight of 537.03 g/mol. Its IUPAC name is N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide
• PubChem CID: 58886433
• Molecular Formula: C25H27ClF2N4O3S
• Molecular Weight: 537.03 g/mol
• Exact Mass: 536.15
• IUPAC Name: N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide
• SMILES: Nc1ncc(-c2ccc(NS(=O)(=O)CCN3CCCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C25H27ClF2N4O3S/c26-24-20(21(27)8-9-22(24)28)16-35-23-14-18(15-30-25(23)29)17-4-6-19(7-5-17)31-36(33,34)13-12-32-10-2-1-3-11-32/h4-9,14-15,31H,1-3,10-13,16H2,(H2,29,30)
• InChIKey: PYJBWQOVLPMCGJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.03
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?

The IUPAC name of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide (CID 58886433) is N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide.

What is the SMILES notation for N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?

The canonical SMILES for N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide is Nc1ncc(-c2ccc(NS(=O)(=O)CCN3CCCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl.

What is the InChIKey of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?

The InChIKey is PYJBWQOVLPMCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O3S/c26-24-20(21(27)8-9-22(24)28)16-35-23-14-18(15-30-25(23)29)17-4-6-19(7-5-17)31-36(33,34)13-12-32-10-2-1-3-11-32/h4-9,14-15,31H,1-3,10-13,16H2,(H2,29,30).

What are the key properties of N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide?

N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide has a molecular weight of 537.03 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-2-piperidin-1-ylethanesulfonamide is sourced from PubChem (CID 58886433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).