N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide

C25H30N4O3S — CID 135348442

IUPACN-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIInChI=1S/C25H30N4O3S/c1-4-33(30,31)28-22-13-20(14-24(16-22)32-3)25-15-21(17-27-18(25)2)19-5-7-23(8-6-19)29-11-9-26-10-12-29/h5-8,13-17,26,28H,4,9-12H2,1-3H3
InChIKeyQKIQUHJMKMTYPI-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.90
Rot. Bonds7

About N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide

N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide (PubChem CID 135348442) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide
PubChem CID135348442
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIInChI=1S/C25H30N4O3S/c1-4-33(30,31)28-22-13-20(14-24(16-22)32-3)25-15-21(17-27-18(25)2)19-5-7-23(8-6-19)29-11-9-26-10-12-29/h5-8,13-17,26,28H,4,9-12H2,1-3H3
InChIKeyQKIQUHJMKMTYPI-UHFFFAOYSA-N
XLogP3.90
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]propane-1-sulfonamide
CID 133053558
Ripk2-IN-1
CID 135348339
N-(5-(2-Amino-5-(4-(piperazin-1-yl)phenyl)pyridin-3-yl)-2,3-dimethoxyphenyl)propane-1-sulfonamide
CID 134817211
Ethanesulfonic acid (3-benzyloxy-phenyl)-pyridin-3-ylmethyl-amide
CID 23521693
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]propane-1-sulfonamide
CID 135348299
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide
CID 135348319
N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide
CID 135348341
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]propane-2-sulfonamide
CID 135348359
N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]propane-2-sulfonamide
CID 135348363
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-propan-2-yloxyphenyl]propane-2-sulfonamide
CID 135348417
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide
CID 135348431
N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]propane-1-sulfonamide
CID 135348449

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide (CID 135348442) is N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1.
What is the InChIKey of N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide?
The InChIKey is QKIQUHJMKMTYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-4-33(30,31)28-22-13-20(14-24(16-22)32-3)25-15-21(17-27-18(25)2)19-5-7-23(8-6-19)29-11-9-26-10-12-29/h5-8,13-17,26,28H,4,9-12H2,1-3H3.
What are the key properties of N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide?
N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide has a molecular weight of 466.61 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-[2-methyl-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 135348442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).