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

C26H33N5O3S — CID 135348319

IUPACN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide
SMILESCCOc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIInChI=1S/C26H33N5O3S/c1-4-34-24-14-20(13-22(16-24)30-35(32,33)18(2)3)25-15-21(17-29-26(25)27)19-5-7-23(8-6-19)31-11-9-28-10-12-31/h5-8,13-18,28,30H,4,9-12H2,1-3H3,(H2,27,29)
InChIKeyGTJCBPZCSZZPQO-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.96
Rot. Bonds8

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

N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide (PubChem CID 135348319) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide
PubChem CID135348319
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide
SMILESCCOc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIInChI=1S/C26H33N5O3S/c1-4-34-24-14-20(13-22(16-24)30-35(32,33)18(2)3)25-15-21(17-29-26(25)27)19-5-7-23(8-6-19)31-11-9-28-10-12-31/h5-8,13-18,28,30H,4,9-12H2,1-3H3,(H2,27,29)
InChIKeyGTJCBPZCSZZPQO-UHFFFAOYSA-N
XLogP3.96
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide (CID 135348319) is N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide is CCOc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1.
What is the InChIKey of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide?
The InChIKey is GTJCBPZCSZZPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-4-34-24-14-20(13-22(16-24)30-35(32,33)18(2)3)25-15-21(17-29-26(25)27)19-5-7-23(8-6-19)31-11-9-28-10-12-31/h5-8,13-18,28,30H,4,9-12H2,1-3H3,(H2,27,29).
What are the key properties of N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide?
N-[3-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-5-ethoxyphenyl]propane-2-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.96, 8 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-ethoxyphenyl]propane-2-sulfonamide is sourced from PubChem (CID 135348319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).