N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide

C26H33N5O4S — CID 134817211

IUPACN-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
InChIInChI=1S/C26H33N5O4S/c1-4-13-36(32,33)30-23-15-19(16-24(34-2)25(23)35-3)22-14-20(17-29-26(22)27)18-5-7-21(8-6-18)31-11-9-28-10-12-31/h5-8,14-17,28,30H,4,9-13H2,1-3H3,(H2,27,29)
InChIKeyGUGWAPHGUQVWRA-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.58
Rot. Bonds9

About N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide

N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide (PubChem CID 134817211) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide
PubChem CID134817211
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC NameN-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC
InChIInChI=1S/C26H33N5O4S/c1-4-13-36(32,33)30-23-15-19(16-24(34-2)25(23)35-3)22-14-20(17-29-26(22)27)18-5-7-21(8-6-18)31-11-9-28-10-12-31/h5-8,14-17,28,30H,4,9-13H2,1-3H3,(H2,27,29)
InChIKeyGUGWAPHGUQVWRA-UHFFFAOYSA-N
XLogP3.58
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide (CID 134817211) is N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(OC)c1OC.
What is the InChIKey of N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?
The InChIKey is GUGWAPHGUQVWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-4-13-36(32,33)30-23-15-19(16-24(34-2)25(23)35-3)22-14-20(17-29-26(22)27)18-5-7-21(8-6-18)31-11-9-28-10-12-31/h5-8,14-17,28,30H,4,9-13H2,1-3H3,(H2,27,29).
What are the key properties of N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide?
N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide has a molecular weight of 511.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2,3-dimethoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 134817211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).