N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

C16H18N2O3S — CID 120715684

IUPACN-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESNc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C16H18N2O3S/c17-14-3-1-12(2-4-14)7-9-18-22(19,20)15-5-6-16-13(11-15)8-10-21-16/h1-6,11,18H,7-10,17H2
InChIKeyQGPAMEVSIOGSFC-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.72
Rot. Bonds5

About N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 120715684) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID120715684
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESNc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C16H18N2O3S/c17-14-3-1-12(2-4-14)7-9-18-22(19,20)15-5-6-16-13(11-15)8-10-21-16/h1-6,11,18H,7-10,17H2
InChIKeyQGPAMEVSIOGSFC-UHFFFAOYSA-N
XLogP1.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705619
N-[2-(4-aminophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 120715722
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119965027
N-[2-(3,4-dihydro-2H-chromen-6-yl)ethyl]-4-fluorobenzenesulfonamide
CID 110790458
N-[2-(2-methoxyethylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 83038916
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,3-benzodioxole-5-sulfonamide
CID 110787123
N-[2-(cycloheptylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119987288
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178750
N-(5-amino-2-fluorophenyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43604962
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178741

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 120715684) is N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is Nc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is QGPAMEVSIOGSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c17-14-3-1-12(2-4-14)7-9-18-22(19,20)15-5-6-16-13(11-15)8-10-21-16/h1-6,11,18H,7-10,17H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 120715684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).