N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide

C20H18ClF2N3O3S — CID 21111006

IUPACN-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide
SMILESCC(Oc1cc(-c2ccc(NS(C)(=O)=O)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C20H18ClF2N3O3S/c1-11(18-15(22)7-8-16(23)19(18)21)29-17-9-13(10-25-20(17)24)12-3-5-14(6-4-12)26-30(2,27)28/h3-11,26H,1-2H3,(H2,24,25)
InChIKeyNBMOECVWANZLDG-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.77
Rot. Bonds6

About N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide

N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide (PubChem CID 21111006) has the molecular formula C20H18ClF2N3O3S and a molecular weight of 453.90 g/mol. Its IUPAC name is N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide
PubChem CID21111006
Molecular FormulaC20H18ClF2N3O3S
Molecular Weight453.90 g/mol
Exact Mass453.07
IUPAC NameN-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide
SMILESCC(Oc1cc(-c2ccc(NS(C)(=O)=O)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C20H18ClF2N3O3S/c1-11(18-15(22)7-8-16(23)19(18)21)29-17-9-13(10-25-20(17)24)12-3-5-14(6-4-12)26-30(2,27)28/h3-11,26H,1-2H3,(H2,24,25)
InChIKeyNBMOECVWANZLDG-UHFFFAOYSA-N
XLogP4.77
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide (CID 21111006) is N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide is CC(Oc1cc(-c2ccc(NS(C)(=O)=O)cc2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide?
The InChIKey is NBMOECVWANZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3S/c1-11(18-15(22)7-8-16(23)19(18)21)29-17-9-13(10-25-20(17)24)12-3-5-14(6-4-12)26-30(2,27)28/h3-11,26H,1-2H3,(H2,24,25).
What are the key properties of N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide?
N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide has a molecular weight of 453.90 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]methanesulfonamide is sourced from PubChem (CID 21111006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).