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

C25H30FN5O3S — CID 146306964

IUPACN-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(F)c1OC
InChIInChI=1S/C25H30FN5O3S/c1-3-11-35(32,33)30-23-15-18(14-22(26)24(23)34-2)21-13-19(16-29-25(21)27)17-5-4-6-20(12-17)31-9-7-28-8-10-31/h4-6,12-16,28,30H,3,7-11H2,1-2H3,(H2,27,29)
InChIKeyQXIDSSPGGSFJDS-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.71
Rot. Bonds8

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

N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (PubChem CID 146306964) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
PubChem CID146306964
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC NameN-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(F)c1OC
InChIInChI=1S/C25H30FN5O3S/c1-3-11-35(32,33)30-23-15-18(14-22(26)24(23)34-2)21-13-19(16-29-25(21)27)17-5-4-6-20(12-17)31-9-7-28-8-10-31/h4-6,12-16,28,30H,3,7-11H2,1-2H3,(H2,27,29)
InChIKeyQXIDSSPGGSFJDS-UHFFFAOYSA-N
XLogP3.71
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.71
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-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (CID 146306964) is N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(-c2cc(-c3cccc(N4CCNCC4)c3)cnc2N)cc(F)c1OC.
What is the InChIKey of N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The InChIKey is QXIDSSPGGSFJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-3-11-35(32,33)30-23-15-18(14-22(26)24(23)34-2)21-13-19(16-29-25(21)27)17-5-4-6-20(12-17)31-9-7-28-8-10-31/h4-6,12-16,28,30H,3,7-11H2,1-2H3,(H2,27,29).
What are the key properties of N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
N-[5-[2-amino-5-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide has a molecular weight of 499.61 g/mol, XLogP of 3.71, 8 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-(3-piperazin-1-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 146306964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).