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

C26H31FN4O3S — CID 170409748

IUPACN-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C4CCNCC4)cc3)cnc2N)cc(F)c1OC
InChIInChI=1S/C26H31FN4O3S/c1-3-12-35(32,33)31-24-15-20(14-23(27)25(24)34-2)22-13-21(16-30-26(22)28)18-6-4-17(5-7-18)19-8-10-29-11-9-19/h4-7,13-16,19,29,31H,3,8-12H2,1-2H3,(H2,28,30)
InChIKeyCODIVWIVWSWDQV-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.76
Rot. Bonds8

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

N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (PubChem CID 170409748) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
PubChem CID170409748
Molecular FormulaC26H31FN4O3S
Molecular Weight498.62 g/mol
Exact Mass498.21
IUPAC NameN-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C4CCNCC4)cc3)cnc2N)cc(F)c1OC
InChIInChI=1S/C26H31FN4O3S/c1-3-12-35(32,33)31-24-15-20(14-23(27)25(24)34-2)22-13-21(16-30-26(22)28)18-6-4-17(5-7-18)19-8-10-29-11-9-19/h4-7,13-16,19,29,31H,3,8-12H2,1-2H3,(H2,28,30)
InChIKeyCODIVWIVWSWDQV-UHFFFAOYSA-N
XLogP4.76
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (CID 170409748) is N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C4CCNCC4)cc3)cnc2N)cc(F)c1OC.
What is the InChIKey of N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The InChIKey is CODIVWIVWSWDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-3-12-35(32,33)31-24-15-20(14-23(27)25(24)34-2)22-13-21(16-30-26(22)28)18-6-4-17(5-7-18)19-8-10-29-11-9-19/h4-7,13-16,19,29,31H,3,8-12H2,1-2H3,(H2,28,30).
What are the key properties of N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide has a molecular weight of 498.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-5-(4-piperidin-4-ylphenyl)-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 170409748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).