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

C26H33N5O3S — CID 135348341

IUPACN-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC
InChIInChI=1S/C26H33N5O3S/c1-3-14-35(32,33)30-18-22-15-20(6-9-25(22)34-2)24-16-21(17-29-26(24)27)19-4-7-23(8-5-19)31-12-10-28-11-13-31/h4-9,15-17,28,30H,3,10-14,18H2,1-2H3,(H2,27,29)
InChIKeyUPGITVUUJFWGDH-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.25
Rot. Bonds9

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

N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide (PubChem CID 135348341) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide
PubChem CID135348341
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC NameN-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC
InChIInChI=1S/C26H33N5O3S/c1-3-14-35(32,33)30-18-22-15-20(6-9-25(22)34-2)24-16-21(17-29-26(24)27)19-4-7-23(8-5-19)31-12-10-28-11-13-31/h4-9,15-17,28,30H,3,10-14,18H2,1-2H3,(H2,27,29)
InChIKeyUPGITVUUJFWGDH-UHFFFAOYSA-N
XLogP3.25
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methoxyphenyl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide (CID 135348341) is N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC.
What is the InChIKey of N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide?
The InChIKey is UPGITVUUJFWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-3-14-35(32,33)30-18-22-15-20(6-9-25(22)34-2)24-16-21(17-29-26(24)27)19-4-7-23(8-5-19)31-12-10-28-11-13-31/h4-9,15-17,28,30H,3,10-14,18H2,1-2H3,(H2,27,29).
What are the key properties of N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide?
N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 135348341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).