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

C21H28N2O4S — CID 90558084

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1C
InChIInChI=1S/C21H28N2O4S/c1-5-26-20-9-7-18(12-15(20)2)28(24,25)22-14-19(23(3)4)16-6-8-21-17(13-16)10-11-27-21/h6-9,12-13,19,22H,5,10-11,14H2,1-4H3
InChIKeyDFMKGOLOZFWBTC-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.91
Rot. Bonds8

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

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide (PubChem CID 90558084) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
PubChem CID90558084
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1C
InChIInChI=1S/C21H28N2O4S/c1-5-26-20-9-7-18(12-15(20)2)28(24,25)22-14-19(23(3)4)16-6-8-21-17(13-16)10-11-27-21/h6-9,12-13,19,22H,5,10-11,14H2,1-4H3
InChIKeyDFMKGOLOZFWBTC-UHFFFAOYSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 90558062
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 90558086
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 90558041
5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide
CID 90558055
5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide
CID 97104867
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344442
3-chloro-N-[(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-methoxybenzenesulfonamide
CID 97105738
N-(2,5-diethoxyphenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46807478
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 90598926
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71798200
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3,4-dimethoxybenzamide
CID 90557940

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide (CID 90558084) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1C.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide?
The InChIKey is DFMKGOLOZFWBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-26-20-9-7-18(12-15(20)2)28(24,25)22-14-19(23(3)4)16-6-8-21-17(13-16)10-11-27-21/h6-9,12-13,19,22H,5,10-11,14H2,1-4H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide has a molecular weight of 404.53 g/mol, XLogP of 2.91, 8 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-ethoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 90558084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).