6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide

C18H15ClFN3O4S — CID 166596040

IUPAC6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide
SMILESCc1cnc(Cl)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C18H15ClFN3O4S/c1-10-5-16(17(19)21-9-10)28(25,26)22-18(24)15-8-12-13(20)6-11(7-14(12)27-15)23-3-2-4-23/h5-9H,2-4H2,1H3,(H,22,24)
InChIKeyAOEQCLTXMNOORU-UHFFFAOYSA-N
MW423.85 g/mol
LogP3.26
Rot. Bonds4

About 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide

6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide (PubChem CID 166596040) has the molecular formula C18H15ClFN3O4S and a molecular weight of 423.85 g/mol. Its IUPAC name is 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide
PubChem CID166596040
Molecular FormulaC18H15ClFN3O4S
Molecular Weight423.85 g/mol
Exact Mass423.05
IUPAC Name6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide
SMILESCc1cnc(Cl)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
InChIInChI=1S/C18H15ClFN3O4S/c1-10-5-16(17(19)21-9-10)28(25,26)22-18(24)15-8-12-13(20)6-11(7-14(12)27-15)23-3-2-4-23/h5-9H,2-4H2,1H3,(H,22,24)
InChIKeyAOEQCLTXMNOORU-UHFFFAOYSA-N
XLogP3.26
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 166595552
CID 166595552
CID 166595724
CID 166595724
CID 166595786
CID 166595786
CID 166595875
CID 166595875
CID 166595876
CID 166595876
CID 166595912
CID 166595912
CID 166595942
CID 166595942
CID 166595946
CID 166595946
CID 166595955
CID 166595955
CID 166595971
CID 166595971
CID 166596019
CID 166596019
CID 166596092
CID 166596092

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
The IUPAC name of 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide (CID 166596040) is 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide.
What is the SMILES notation for 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
The canonical SMILES for 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide is Cc1cnc(Cl)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1.
What is the InChIKey of 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
The InChIKey is AOEQCLTXMNOORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O4S/c1-10-5-16(17(19)21-9-10)28(25,26)22-18(24)15-8-12-13(20)6-11(7-14(12)27-15)23-3-2-4-23/h5-9H,2-4H2,1H3,(H,22,24).
What are the key properties of 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide?
6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide has a molecular weight of 423.85 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-yl)-N-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-4-fluoro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166596040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).