6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide

C21H21FN2O4S — CID 166595750

IUPAC6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCCCc1cccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C21H21FN2O4S/c1-2-5-14-6-3-7-16(10-14)29(26,27)23-21(25)20-13-17-18(22)11-15(12-19(17)28-20)24-8-4-9-24/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,23,25)
InChIKeyCXSZOXJJOVRSQE-UHFFFAOYSA-N
MW416.47 g/mol
LogP3.85
Rot. Bonds6

About 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide (PubChem CID 166595750) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide
PubChem CID166595750
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide
SMILESCCCc1cccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C21H21FN2O4S/c1-2-5-14-6-3-7-16(10-14)29(26,27)23-21(25)20-13-17-18(22)11-15(12-19(17)28-20)24-8-4-9-24/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,23,25)
InChIKeyCXSZOXJJOVRSQE-UHFFFAOYSA-N
XLogP3.85
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide (CID 166595750) is 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide is CCCc1cccc(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1.
What is the InChIKey of 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is CXSZOXJJOVRSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-2-5-14-6-3-7-16(10-14)29(26,27)23-21(25)20-13-17-18(22)11-15(12-19(17)28-20)24-8-4-9-24/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,23,25).
What are the key properties of 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 416.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-4-fluoro-N-(3-propylphenyl)sulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166595750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).