2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide

C32H32F2N4O6S — CID 176878773

IUPAC2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CCCN(C)C3)cc2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
InChIInChI=1S/C32H32F2N4O6S/c1-3-27(26-15-11-22(19-36-26)43-29-8-4-5-17-35-29)44-28-16-14-25(30(33)31(28)34)32(39)37-45(40,41)24-12-9-21(10-13-24)42-23-7-6-18-38(2)20-23/h4-5,8-17,19,23,27H,3,6-7,18,20H2,1-2H3,(H,37,39)/t23?,27-/m1/s1
InChIKeyYLOKZNKJCZDLJQ-IQHZPMLTSA-N
MW638.69 g/mol
LogP5.67
Rot. Bonds11

About 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide

2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (PubChem CID 176878773) has the molecular formula C32H32F2N4O6S and a molecular weight of 638.69 g/mol. Its IUPAC name is 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
PubChem CID176878773
Molecular FormulaC32H32F2N4O6S
Molecular Weight638.69 g/mol
Exact Mass638.20
IUPAC Name2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CCCN(C)C3)cc2)c(F)c1F)c1ccc(Oc2ccccn2)cn1
InChIInChI=1S/C32H32F2N4O6S/c1-3-27(26-15-11-22(19-36-26)43-29-8-4-5-17-35-29)44-28-16-14-25(30(33)31(28)34)32(39)37-45(40,41)24-12-9-21(10-13-24)42-23-7-6-18-38(2)20-23/h4-5,8-17,19,23,27H,3,6-7,18,20H2,1-2H3,(H,37,39)/t23?,27-/m1/s1
InChIKeyYLOKZNKJCZDLJQ-IQHZPMLTSA-N
XLogP5.67
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
The IUPAC name of 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide (CID 176878773) is 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide.
What is the SMILES notation for 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
The canonical SMILES for 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OC3CCCN(C)C3)cc2)c(F)c1F)c1ccc(Oc2ccccn2)cn1.
What is the InChIKey of 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
The InChIKey is YLOKZNKJCZDLJQ-IQHZPMLTSA-N. The full InChI is InChI=1S/C32H32F2N4O6S/c1-3-27(26-15-11-22(19-36-26)43-29-8-4-5-17-35-29)44-28-16-14-25(30(33)31(28)34)32(39)37-45(40,41)24-12-9-21(10-13-24)42-23-7-6-18-38(2)20-23/h4-5,8-17,19,23,27H,3,6-7,18,20H2,1-2H3,(H,37,39)/t23?,27-/m1/s1.
What are the key properties of 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide?
2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide has a molecular weight of 638.69 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-[4-(1-methylpiperidin-3-yl)oxyphenyl]sulfonyl-4-[(1R)-1-(5-pyridin-2-yloxy-2-pyridinyl)propoxy]benzamide is sourced from PubChem (CID 176878773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).