1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

C26H34N4O6S — CID 155528997

IUPAC1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
InChIInChI=1S/C26H34N4O6S/c1-26(2,31)21-4-7-30(8-5-21)9-10-36-24-14-18(12-20-16-35-17-22(20)24)19-13-23(25(34-3)28-15-19)29-37(32,33)11-6-27/h12-15,21,29,31H,4-5,7-11,16-17H2,1-3H3
InChIKeyWIJAMXYTZQEDNZ-UHFFFAOYSA-N
MW530.65 g/mol
LogP2.91
Rot. Bonds10

About 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide

1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 155528997) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID155528997
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
InChIInChI=1S/C26H34N4O6S/c1-26(2,31)21-4-7-30(8-5-21)9-10-36-24-14-18(12-20-16-35-17-22(20)24)19-13-23(25(34-3)28-15-19)29-37(32,33)11-6-27/h12-15,21,29,31H,4-5,7-11,16-17H2,1-3H3
InChIKeyWIJAMXYTZQEDNZ-UHFFFAOYSA-N
XLogP2.91
TPSA134.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 155528997) is 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N.
What is the InChIKey of 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is WIJAMXYTZQEDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-26(2,31)21-4-7-30(8-5-21)9-10-36-24-14-18(12-20-16-35-17-22(20)24)19-13-23(25(34-3)28-15-19)29-37(32,33)11-6-27/h12-15,21,29,31H,4-5,7-11,16-17H2,1-3H3.
What are the key properties of 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 530.65 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155528997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).