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

C19H23FN2O3S — CID 90558044

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)ccc1F
InChIInChI=1S/C19H23FN2O3S/c1-13-10-16(5-6-17(13)20)26(23,24)21-12-18(22(2)3)14-4-7-19-15(11-14)8-9-25-19/h4-7,10-11,18,21H,8-9,12H2,1-3H3
InChIKeyNIFSLNRJZCUMJH-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.65
Rot. Bonds6

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

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 90558044) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID90558044
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)ccc1F
InChIInChI=1S/C19H23FN2O3S/c1-13-10-16(5-6-17(13)20)26(23,24)21-12-18(22(2)3)14-4-7-19-15(11-14)8-9-25-19/h4-7,10-11,18,21H,8-9,12H2,1-3H3
InChIKeyNIFSLNRJZCUMJH-UHFFFAOYSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 90558044) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)ccc1F.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is NIFSLNRJZCUMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-13-10-16(5-6-17(13)20)26(23,24)21-12-18(22(2)3)14-4-7-19-15(11-14)8-9-25-19/h4-7,10-11,18,21H,8-9,12H2,1-3H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 378.47 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 90558044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).