6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide

C29H28FN3O5S — CID 166595992

IUPAC6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(N2CCCC2c2ccccc2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C29H28FN3O5S/c1-37-25-11-10-20(33-14-5-9-24(33)19-7-3-2-4-8-19)17-28(25)39(35,36)31-29(34)27-18-22-23(30)15-21(16-26(22)38-27)32-12-6-13-32/h2-4,7-8,10-11,15-18,24H,5-6,9,12-14H2,1H3,(H,31,34)
InChIKeyXLDUJXGNKYOOCL-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.25
Rot. Bonds7

About 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595992) has the molecular formula C29H28FN3O5S and a molecular weight of 549.62 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595992
Molecular FormulaC29H28FN3O5S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(N2CCCC2c2ccccc2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C29H28FN3O5S/c1-37-25-11-10-20(33-14-5-9-24(33)19-7-3-2-4-8-19)17-28(25)39(35,36)31-29(34)27-18-22-23(30)15-21(16-26(22)38-27)32-12-6-13-32/h2-4,7-8,10-11,15-18,24H,5-6,9,12-14H2,1H3,(H,31,34)
InChIKeyXLDUJXGNKYOOCL-UHFFFAOYSA-N
XLogP5.25
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide (CID 166595992) is 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide is COc1ccc(N2CCCC2c2ccccc2)cc1S(=O)(=O)NC(=O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is XLDUJXGNKYOOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5S/c1-37-25-11-10-20(33-14-5-9-24(33)19-7-3-2-4-8-19)17-28(25)39(35,36)31-29(34)27-18-22-23(30)15-21(16-26(22)38-27)32-12-6-13-32/h2-4,7-8,10-11,15-18,24H,5-6,9,12-14H2,1H3,(H,31,34).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-[2-methoxy-5-(2-phenylpyrrolidin-1-yl)phenyl]sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).