N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide

C28H29N5O3S — CID 135348431

IUPACN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIInChI=1S/C28H29N5O3S/c1-36-25-16-21(15-23(18-25)32-37(34,35)26-5-3-2-4-6-26)27-17-22(19-31-28(27)29)20-7-9-24(10-8-20)33-13-11-30-12-14-33/h2-10,15-19,30,32H,11-14H2,1H3,(H2,29,31)
InChIKeyJBTJGPURAPMJSS-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.22
Rot. Bonds7

About N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide

N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide (PubChem CID 135348431) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide
PubChem CID135348431
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC NameN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIInChI=1S/C28H29N5O3S/c1-36-25-16-21(15-23(18-25)32-37(34,35)26-5-3-2-4-6-26)27-17-22(19-31-28(27)29)20-7-9-24(10-8-20)33-13-11-30-12-14-33/h2-10,15-19,30,32H,11-14H2,1H3,(H2,29,31)
InChIKeyJBTJGPURAPMJSS-UHFFFAOYSA-N
XLogP4.22
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
2-{4-[(4'-Methoxybiphenyl-3-Yl)sulfonyl]piperazin-1-Yl}-3-(4-Methoxyphenyl)pyrazine
CID 56955953
3-(6-Methoxy-3-pyridyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridin-2-amine
CID 68305341
5-(4-Piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyridin-2-amine
CID 118392559
3-(3,4-Dimethoxyphenyl)-5-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 118392566
3-(3-Methoxy-4-methylphenyl)-5-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 118392567
3-(3-Methoxyphenyl)-5-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 118392573
3-(3,5-Dimethoxyphenyl)-5-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 118716165
N-(5-(2-Amino-5-(4-(piperazin-1-yl)phenyl)pyridin-3-yl)-3-fluoro-2-methoxyphenyl)propane-1-sulfonamide
CID 134817210
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]propane-1-sulfonamide
CID 135348299

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide?
The IUPAC name of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide (CID 135348431) is N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccccc2)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1.
What is the InChIKey of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide?
The InChIKey is JBTJGPURAPMJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-36-25-16-21(15-23(18-25)32-37(34,35)26-5-3-2-4-6-26)27-17-22(19-31-28(27)29)20-7-9-24(10-8-20)33-13-11-30-12-14-33/h2-10,15-19,30,32H,11-14H2,1H3,(H2,29,31).
What are the key properties of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide?
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 515.64 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 135348431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).