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

C19H21F3N2O4S — CID 90558104

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H21F3N2O4S/c1-24(2)17(13-3-8-18-14(11-13)9-10-27-18)12-23-29(25,26)16-6-4-15(5-7-16)28-19(20,21)22/h3-8,11,17,23H,9-10,12H2,1-2H3
InChIKeyHKYZZWDXZHAEQX-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.10
Rot. Bonds7

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

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90558104) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90558104
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H21F3N2O4S/c1-24(2)17(13-3-8-18-14(11-13)9-10-27-18)12-23-29(25,26)16-6-4-15(5-7-16)28-19(20,21)22/h3-8,11,17,23H,9-10,12H2,1-2H3
InChIKeyHKYZZWDXZHAEQX-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.10
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]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90558104) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CN(C)C(CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HKYZZWDXZHAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-24(2)17(13-3-8-18-14(11-13)9-10-27-18)12-23-29(25,26)16-6-4-15(5-7-16)28-19(20,21)22/h3-8,11,17,23H,9-10,12H2,1-2H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 430.45 g/mol, XLogP of 3.10, 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]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90558104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).