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

C21H28N2O4S — CID 90558086

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-4-12-26-18-6-8-19(9-7-18)28(24,25)22-15-20(23(2)3)16-5-10-21-17(14-16)11-13-27-21/h5-10,14,20,22H,4,11-13,15H2,1-3H3
InChIKeyZXZSVAMPAPHWOJ-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.99
Rot. Bonds9

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

N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide (PubChem CID 90558086) 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-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
PubChem CID90558086
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1
InChIInChI=1S/C21H28N2O4S/c1-4-12-26-18-6-8-19(9-7-18)28(24,25)22-15-20(23(2)3)16-5-10-21-17(14-16)11-13-27-21/h5-10,14,20,22H,4,11-13,15H2,1-3H3
InChIKeyZXZSVAMPAPHWOJ-UHFFFAOYSA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.99
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]-4-methoxybenzenesulfonamide
CID 90558041
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 90558084
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 90580902
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]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71798200
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-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 90557965
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
N-(2-ethylhexyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 46457555
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41455072
N'-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N,N-dimethylethane-1,2-diamine
CID 116906138

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide (CID 90558086) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCC(c2ccc3c(c2)CCO3)N(C)C)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide?
The InChIKey is ZXZSVAMPAPHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-4-12-26-18-6-8-19(9-7-18)28(24,25)22-15-20(23(2)3)16-5-10-21-17(14-16)11-13-27-21/h5-10,14,20,22H,4,11-13,15H2,1-3H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide has a molecular weight of 404.53 g/mol, XLogP of 2.99, 9 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-propoxybenzenesulfonamide is sourced from PubChem (CID 90558086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).