N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide

C20H22FN3O4S — CID 167018359

IUPACN-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide
SMILESCCNc1ccccc1S(=O)(=O)NC(O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H22FN3O4S/c1-2-22-16-6-3-4-7-19(16)29(26,27)23-20(25)18-12-14-15(21)10-13(11-17(14)28-18)24-8-5-9-24/h3-4,6-7,10-12,20,22-23,25H,2,5,8-9H2,1H3
InChIKeyMDRGJIVAACAPHO-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.18
Rot. Bonds7

About N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide

N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide (PubChem CID 167018359) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide
PubChem CID167018359
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide
SMILESCCNc1ccccc1S(=O)(=O)NC(O)c1cc2c(F)cc(N3CCC3)cc2o1
InChIInChI=1S/C20H22FN3O4S/c1-2-22-16-6-3-4-7-19(16)29(26,27)23-20(25)18-12-14-15(21)10-13(11-17(14)28-18)24-8-5-9-24/h3-4,6-7,10-12,20,22-23,25H,2,5,8-9H2,1H3
InChIKeyMDRGJIVAACAPHO-UHFFFAOYSA-N
XLogP3.18
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(azetidin-1-yl)-N-(2,6-dipropoxyphenyl)sulfonyl-4-fluoro-1-benzofuran-2-carboxamide
CID 166595846
2-(ethylamino)-N-(3-ethylpentan-2-yl)benzenesulfonamide
CID 63838250
6-(azetidin-1-yl)-4-fluoro-N-[5-(3-fluorophenyl)-2-methoxyphenyl]sulfonyl-1-benzofuran-2-carboxamide
CID 166595908
6-(azetidin-1-yl)-N-[2-(2,2-difluoroethoxy)-6-ethoxyphenyl]sulfinyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018142
6-(azetidin-1-yl)-N-(2-ethoxy-5-phenoxyphenyl)sulfanyl-4-fluoro-1-benzofuran-2-carboxamide
CID 167018583
N-(4-chloro-3-fluorophenyl)-2-(ethylamino)benzenesulfonamide
CID 62153791
2-(ethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62145800
N-[[6-(dimethylamino)-1-benzofuran-2-yl]-hydroxymethyl]-2-fluoro-6-(propan-2-ylamino)benzenesulfonamide
CID 155244970
(2R)-1-[2-[(2-ethoxyphenyl)sulfonylcarbamoyl]-4-fluoro-1-benzofuran-6-yl]azetidine-2-carboxamide
CID 166596572
2-(ethylamino)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 55119396
2-hydroxy-3-[2-(propan-2-ylsulfamoyl)anilino]propanamide
CID 106170761
2-(2,2-difluoroethylamino)-N-propan-2-ylbenzenesulfonamide
CID 113303827

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide?
The IUPAC name of N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide (CID 167018359) is N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide.
What is the SMILES notation for N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide?
The canonical SMILES for N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide is CCNc1ccccc1S(=O)(=O)NC(O)c1cc2c(F)cc(N3CCC3)cc2o1.
What is the InChIKey of N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide?
The InChIKey is MDRGJIVAACAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-2-22-16-6-3-4-7-19(16)29(26,27)23-20(25)18-12-14-15(21)10-13(11-17(14)28-18)24-8-5-9-24/h3-4,6-7,10-12,20,22-23,25H,2,5,8-9H2,1H3.
What are the key properties of N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide?
N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide has a molecular weight of 419.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azetidin-1-yl)-4-fluoro-1-benzofuran-2-yl]-hydroxymethyl]-2-(ethylamino)benzenesulfonamide is sourced from PubChem (CID 167018359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).