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

C25H36N4O5S — CID 155518175

IUPACN-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(NCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIInChI=1S/C25H36N4O5S/c1-25(2,30)20-5-8-29(9-6-20)10-7-26-22-12-17(11-19-15-34-16-21(19)22)18-13-23(28-35(4,31)32)24(33-3)27-14-18/h11-14,20,26,28,30H,5-10,15-16H2,1-4H3
InChIKeySAOWUAJTUYXEDU-UHFFFAOYSA-N
MW504.65 g/mol
LogP3.05
Rot. Bonds9

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

N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (PubChem CID 155518175) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
PubChem CID155518175
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC NameN-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(NCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O
InChIInChI=1S/C25H36N4O5S/c1-25(2,30)20-5-8-29(9-6-20)10-7-26-22-12-17(11-19-15-34-16-21(19)22)18-13-23(28-35(4,31)32)24(33-3)27-14-18/h11-14,20,26,28,30H,5-10,15-16H2,1-4H3
InChIKeySAOWUAJTUYXEDU-UHFFFAOYSA-N
XLogP3.05
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide (CID 155518175) is N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc3c(c(NCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
The InChIKey is SAOWUAJTUYXEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-25(2,30)20-5-8-29(9-6-20)10-7-26-22-12-17(11-19-15-34-16-21(19)22)18-13-23(28-35(4,31)32)24(33-3)27-14-18/h11-14,20,26,28,30H,5-10,15-16H2,1-4H3.
What are the key properties of N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide?
N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide has a molecular weight of 504.65 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethylamino]-1,3-dihydro-2-benzofuran-5-yl]-2-methoxy-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155518175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).