N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide

C31H32F2N4O4S — CID 90019424

IUPACN-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C31H32F2N4O4S/c1-4-42(39,40)34-23-8-12-29(41-30-11-7-22(32)17-28(30)33)26(18-23)27-20-36(3)31(38)19-25(27)21-5-9-24(10-6-21)37-15-13-35(2)14-16-37/h5-12,17-20,34H,4,13-16H2,1-3H3
InChIKeyLWNDEGIZQVSOAL-UHFFFAOYSA-N
MW594.68 g/mol
LogP5.30
Rot. Bonds8

About N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide (PubChem CID 90019424) has the molecular formula C31H32F2N4O4S and a molecular weight of 594.68 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
PubChem CID90019424
Molecular FormulaC31H32F2N4O4S
Molecular Weight594.68 g/mol
Exact Mass594.21
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2-c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C31H32F2N4O4S/c1-4-42(39,40)34-23-8-12-29(41-30-11-7-22(32)17-28(30)33)26(18-23)27-20-36(3)31(38)19-25(27)21-5-9-24(10-6-21)37-15-13-35(2)14-16-37/h5-12,17-20,34H,4,13-16H2,1-3H3
InChIKeyLWNDEGIZQVSOAL-UHFFFAOYSA-N
XLogP5.30
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide (CID 90019424) is N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2-c2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide?
The InChIKey is LWNDEGIZQVSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O4S/c1-4-42(39,40)34-23-8-12-29(41-30-11-7-22(32)17-28(30)33)26(18-23)27-20-36(3)31(38)19-25(27)21-5-9-24(10-6-21)37-15-13-35(2)14-16-37/h5-12,17-20,34H,4,13-16H2,1-3H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide has a molecular weight of 594.68 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[1-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 90019424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).