N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide

C27H33FN4O3S — CID 170345964

IUPACN-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C4CCN(C)CC4)cc3)cnc2N)cc(F)c1OC
InChIInChI=1S/C27H33FN4O3S/c1-4-13-36(33,34)31-25-16-21(15-24(28)26(25)35-3)23-14-22(17-30-27(23)29)19-7-5-18(6-8-19)20-9-11-32(2)12-10-20/h5-8,14-17,20,31H,4,9-13H2,1-3H3,(H2,29,30)
InChIKeyQXRJJJKYSHZJFL-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.11
Rot. Bonds8

About N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide

N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (PubChem CID 170345964) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
PubChem CID170345964
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC NameN-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C4CCN(C)CC4)cc3)cnc2N)cc(F)c1OC
InChIInChI=1S/C27H33FN4O3S/c1-4-13-36(33,34)31-25-16-21(15-24(28)26(25)35-3)23-14-22(17-30-27(23)29)19-7-5-18(6-8-19)20-9-11-32(2)12-10-20/h5-8,14-17,20,31H,4,9-13H2,1-3H3,(H2,29,30)
InChIKeyQXRJJJKYSHZJFL-UHFFFAOYSA-N
XLogP5.11
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide (CID 170345964) is N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(C4CCN(C)CC4)cc3)cnc2N)cc(F)c1OC.
What is the InChIKey of N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
The InChIKey is QXRJJJKYSHZJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-4-13-36(33,34)31-25-16-21(15-24(28)26(25)35-3)23-14-22(17-30-27(23)29)19-7-5-18(6-8-19)20-9-11-32(2)12-10-20/h5-8,14-17,20,31H,4,9-13H2,1-3H3,(H2,29,30).
What are the key properties of N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide?
N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide has a molecular weight of 512.65 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-5-[4-(1-methylpiperidin-4-yl)phenyl]-3-pyridinyl]-3-fluoro-2-methoxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 170345964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).