N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide

C28H41N3O7S — CID 155519726

IUPACN-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIInChI=1S/C28H41N3O7S/c1-19(16-31-8-6-23(7-9-31)28(2,3)32)38-26-14-20(12-22-17-37-18-24(22)26)21-13-25(27(36-5)29-15-21)30-39(33,34)11-10-35-4/h12-15,19,23,30,32H,6-11,16-18H2,1-5H3/t19-/m0/s1
InChIKeyRPZIXRBMHRKWST-IBGZPJMESA-N
MW563.72 g/mol
LogP3.43
Rot. Bonds12

About N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide

N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide (PubChem CID 155519726) has the molecular formula C28H41N3O7S and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide
PubChem CID155519726
Molecular FormulaC28H41N3O7S
Molecular Weight563.72 g/mol
Exact Mass563.27
IUPAC NameN-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC
InChIInChI=1S/C28H41N3O7S/c1-19(16-31-8-6-23(7-9-31)28(2,3)32)38-26-14-20(12-22-17-37-18-24(22)26)21-13-25(27(36-5)29-15-21)30-39(33,34)11-10-35-4/h12-15,19,23,30,32H,6-11,16-18H2,1-5H3/t19-/m0/s1
InChIKeyRPZIXRBMHRKWST-IBGZPJMESA-N
XLogP3.43
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide (CID 155519726) is N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide is COCCS(=O)(=O)Nc1cc(-c2cc3c(c(O[C@@H](C)CN4CCC(C(C)(C)O)CC4)c2)COC3)cnc1OC.
What is the InChIKey of N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide?
The InChIKey is RPZIXRBMHRKWST-IBGZPJMESA-N. The full InChI is InChI=1S/C28H41N3O7S/c1-19(16-31-8-6-23(7-9-31)28(2,3)32)38-26-14-20(12-22-17-37-18-24(22)26)21-13-25(27(36-5)29-15-21)30-39(33,34)11-10-35-4/h12-15,19,23,30,32H,6-11,16-18H2,1-5H3/t19-/m0/s1.
What are the key properties of N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide?
N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide has a molecular weight of 563.72 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[(2S)-1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]propan-2-yl]oxy-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 155519726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).