N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide

C19H23FN2O4S — CID 90558070

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1F
InChIInChI=1S/C19H23FN2O4S/c1-22(2)17(13-4-6-18-14(10-13)8-9-26-18)12-21-27(23,24)15-5-7-19(25-3)16(20)11-15/h4-7,10-11,17,21H,8-9,12H2,1-3H3
InChIKeyQWXOANQKPDKZPM-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.35
Rot. Bonds7

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 90558070) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID90558070
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1F
InChIInChI=1S/C19H23FN2O4S/c1-22(2)17(13-4-6-18-14(10-13)8-9-26-18)12-21-27(23,24)15-5-7-19(25-3)16(20)11-15/h4-7,10-11,17,21H,8-9,12H2,1-3H3
InChIKeyQWXOANQKPDKZPM-UHFFFAOYSA-N
XLogP2.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 90558070) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1F.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is QWXOANQKPDKZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-22(2)17(13-4-6-18-14(10-13)8-9-26-18)12-21-27(23,24)15-5-7-19(25-3)16(20)11-15/h4-7,10-11,17,21H,8-9,12H2,1-3H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90558070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).