4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide

C25H33F2N3O5S — CID 176878805

IUPAC4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)C(C)(C)CN(C)C)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C25H33F2N3O5S/c1-6-20(19-11-9-17(13-28-19)34-14-16-7-8-16)35-21-12-10-18(22(26)23(21)27)24(31)29-36(32,33)25(2,3)15-30(4)5/h9-13,16,20H,6-8,14-15H2,1-5H3,(H,29,31)/t20-/m1/s1
InChIKeyNUDKXTUBUFKGFX-HXUWFJFHSA-N
MW525.62 g/mol
LogP4.08
Rot. Bonds12

About 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide

4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide (PubChem CID 176878805) has the molecular formula C25H33F2N3O5S and a molecular weight of 525.62 g/mol. Its IUPAC name is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide
PubChem CID176878805
Molecular FormulaC25H33F2N3O5S
Molecular Weight525.62 g/mol
Exact Mass525.21
IUPAC Name4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide
SMILESCC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)C(C)(C)CN(C)C)c(F)c1F)c1ccc(OCC2CC2)cn1
InChIInChI=1S/C25H33F2N3O5S/c1-6-20(19-11-9-17(13-28-19)34-14-16-7-8-16)35-21-12-10-18(22(26)23(21)27)24(31)29-36(32,33)25(2,3)15-30(4)5/h9-13,16,20H,6-8,14-15H2,1-5H3,(H,29,31)/t20-/m1/s1
InChIKeyNUDKXTUBUFKGFX-HXUWFJFHSA-N
XLogP4.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide?
The IUPAC name of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide (CID 176878805) is 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide.
What is the SMILES notation for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide?
The canonical SMILES for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)C(C)(C)CN(C)C)c(F)c1F)c1ccc(OCC2CC2)cn1.
What is the InChIKey of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide?
The InChIKey is NUDKXTUBUFKGFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33F2N3O5S/c1-6-20(19-11-9-17(13-28-19)34-14-16-7-8-16)35-21-12-10-18(22(26)23(21)27)24(31)29-36(32,33)25(2,3)15-30(4)5/h9-13,16,20H,6-8,14-15H2,1-5H3,(H,29,31)/t20-/m1/s1.
What are the key properties of 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide?
4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide has a molecular weight of 525.62 g/mol, XLogP of 4.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[5-(cyclopropylmethoxy)-2-pyridinyl]propoxy]-N-[1-(dimethylamino)-2-methylpropan-2-yl]sulfonyl-2,3-difluorobenzamide is sourced from PubChem (CID 176878805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).