N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide

C23H24ClF2N5O3S — CID 58886503

IUPACN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide
SMILESCC(Oc1nc(-c2ccc(NS(=O)(=O)CCNC3CC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C23H24ClF2N5O3S/c1-13(20-17(25)8-9-18(26)21(20)24)34-23-22(27)29-12-19(30-23)14-2-4-16(5-3-14)31-35(32,33)11-10-28-15-6-7-15/h2-5,8-9,12-13,15,28,31H,6-7,10-11H2,1H3,(H2,27,29)
InChIKeyVPEKFZMGWMRBKD-UHFFFAOYSA-N
MW523.99 g/mol
LogP4.29
Rot. Bonds10

About N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide

N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide (PubChem CID 58886503) has the molecular formula C23H24ClF2N5O3S and a molecular weight of 523.99 g/mol. Its IUPAC name is N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide
PubChem CID58886503
Molecular FormulaC23H24ClF2N5O3S
Molecular Weight523.99 g/mol
Exact Mass523.13
IUPAC NameN-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide
SMILESCC(Oc1nc(-c2ccc(NS(=O)(=O)CCNC3CC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
InChIInChI=1S/C23H24ClF2N5O3S/c1-13(20-17(25)8-9-18(26)21(20)24)34-23-22(27)29-12-19(30-23)14-2-4-16(5-3-14)31-35(32,33)11-10-28-15-6-7-15/h2-5,8-9,12-13,15,28,31H,6-7,10-11H2,1H3,(H2,27,29)
InChIKeyVPEKFZMGWMRBKD-UHFFFAOYSA-N
XLogP4.29
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide?
The IUPAC name of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide (CID 58886503) is N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide.
What is the SMILES notation for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide?
The canonical SMILES for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide is CC(Oc1nc(-c2ccc(NS(=O)(=O)CCNC3CC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl.
What is the InChIKey of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide?
The InChIKey is VPEKFZMGWMRBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O3S/c1-13(20-17(25)8-9-18(26)21(20)24)34-23-22(27)29-12-19(30-23)14-2-4-16(5-3-14)31-35(32,33)11-10-28-15-6-7-15/h2-5,8-9,12-13,15,28,31H,6-7,10-11H2,1H3,(H2,27,29).
What are the key properties of N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide?
N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide has a molecular weight of 523.99 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-amino-6-[1-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-(cyclopropylamino)ethanesulfonamide is sourced from PubChem (CID 58886503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).