7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide

C18H22N2O5S — CID 99987504

IUPAC7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)oc12
InChIInChI=1S/C18H22N2O5S/c1-24-15-5-3-4-11-8-16(25-17(11)15)18(21)19-12-9-13-6-7-14(10-12)20(13)26(2,22)23/h3-5,8,12-14H,6-7,9-10H2,1-2H3,(H,19,21)/t12?,13-,14+
InChIKeyQHVLDZNXJJZGNZ-AGUYFDCRSA-N
MW378.45 g/mol
LogP2.13
Rot. Bonds4

About 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide

7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide (PubChem CID 99987504) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide
PubChem CID99987504
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)oc12
InChIInChI=1S/C18H22N2O5S/c1-24-15-5-3-4-11-8-16(25-17(11)15)18(21)19-12-9-13-6-7-14(10-12)20(13)26(2,22)23/h3-5,8,12-14H,6-7,9-10H2,1-2H3,(H,19,21)/t12?,13-,14+
InChIKeyQHVLDZNXJJZGNZ-AGUYFDCRSA-N
XLogP2.13
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide (CID 99987504) is 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)oc12.
What is the InChIKey of 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide?
The InChIKey is QHVLDZNXJJZGNZ-AGUYFDCRSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-24-15-5-3-4-11-8-16(25-17(11)15)18(21)19-12-9-13-6-7-14(10-12)20(13)26(2,22)23/h3-5,8,12-14H,6-7,9-10H2,1-2H3,(H,19,21)/t12?,13-,14+.
What are the key properties of 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide?
7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 99987504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).