N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide

C24H31N3O6S — CID 155558197

IUPACN-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide
SMILESCOc1ncc(-c2cc3c(c(C(=O)NCC4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-14-5-16(6-15(2)33-14)10-25-23(28)20-8-17(7-19-12-32-13-21(19)20)18-9-22(27-34(4,29)30)24(31-3)26-11-18/h7-9,11,14-16,27H,5-6,10,12-13H2,1-4H3,(H,25,28)/t14-,15+,16?
InChIKeyNUIXXPSLUJOFFR-XYPWUTKMSA-N
MW489.59 g/mol
LogP3.09
Rot. Bonds7

About N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide

N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide (PubChem CID 155558197) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide.

Molecular Properties

Compound NameN-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide
PubChem CID155558197
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide
SMILESCOc1ncc(-c2cc3c(c(C(=O)NCC4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIInChI=1S/C24H31N3O6S/c1-14-5-16(6-15(2)33-14)10-25-23(28)20-8-17(7-19-12-32-13-21(19)20)18-9-22(27-34(4,29)30)24(31-3)26-11-18/h7-9,11,14-16,27H,5-6,10,12-13H2,1-4H3,(H,25,28)/t14-,15+,16?
InChIKeyNUIXXPSLUJOFFR-XYPWUTKMSA-N
XLogP3.09
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide?
The IUPAC name of N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide (CID 155558197) is N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide.
What is the SMILES notation for N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide?
The canonical SMILES for N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide is COc1ncc(-c2cc3c(c(C(=O)NCC4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O.
What is the InChIKey of N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide?
The InChIKey is NUIXXPSLUJOFFR-XYPWUTKMSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-14-5-16(6-15(2)33-14)10-25-23(28)20-8-17(7-19-12-32-13-21(19)20)18-9-22(27-34(4,29)30)24(31-3)26-11-18/h7-9,11,14-16,27H,5-6,10,12-13H2,1-4H3,(H,25,28)/t14-,15+,16?.
What are the key properties of N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide?
N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide has a molecular weight of 489.59 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]-6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1,3-dihydro-2-benzofuran-4-carboxamide is sourced from PubChem (CID 155558197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).