N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide

C22H29N3O5S — CID 155517064

IUPACN-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-25-6-4-5-15(11-25)12-30-21-9-16(7-18-13-29-14-19(18)21)17-8-20(24-31(3,26)27)22(28-2)23-10-17/h7-10,15,24H,4-6,11-14H2,1-3H3
InChIKeyUKXJNVSJDLWZRI-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.88
Rot. Bonds7

About N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide

N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 155517064) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide
PubChem CID155517064
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide
SMILESCOc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIInChI=1S/C22H29N3O5S/c1-25-6-4-5-15(11-25)12-30-21-9-16(7-18-13-29-14-19(18)21)17-8-20(24-31(3,26)27)22(28-2)23-10-17/h7-10,15,24H,4-6,11-14H2,1-3H3
InChIKeyUKXJNVSJDLWZRI-UHFFFAOYSA-N
XLogP2.88
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide (CID 155517064) is N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide is COc1ncc(-c2cc3c(c(OCC4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is UKXJNVSJDLWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-25-6-4-5-15(11-25)12-30-21-9-16(7-18-13-29-14-19(18)21)17-8-20(24-31(3,26)27)22(28-2)23-10-17/h7-10,15,24H,4-6,11-14H2,1-3H3.
What are the key properties of N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide?
N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-[7-[(1-methylpiperidin-3-yl)methoxy]-1,3-dihydro-2-benzofuran-5-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 155517064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).