N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide

C13H20N2O3S — CID 120715714

IUPACN-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide
SMILESNc1ccc(CCNS(=O)(=O)CC2CCOC2)cc1
InChIInChI=1S/C13H20N2O3S/c14-13-3-1-11(2-4-13)5-7-15-19(16,17)10-12-6-8-18-9-12/h1-4,12,15H,5-10,14H2
InChIKeyUWTKSPHGFGVHIQ-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.77
Rot. Bonds6

About N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide

N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide (PubChem CID 120715714) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide
PubChem CID120715714
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide
SMILESNc1ccc(CCNS(=O)(=O)CC2CCOC2)cc1
InChIInChI=1S/C13H20N2O3S/c14-13-3-1-11(2-4-13)5-7-15-19(16,17)10-12-6-8-18-9-12/h1-4,12,15H,5-10,14H2
InChIKeyUWTKSPHGFGVHIQ-UHFFFAOYSA-N
XLogP0.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.77
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-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride
CID 120715713
1-[(3S)-oxolan-3-yl]-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 164642999
N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide
CID 120715810
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
N-[2-(4-ethylphenyl)-2-methylpropyl]-1-[(3R)-oxolan-3-yl]methanesulfonamide
CID 96563422
1-(4-aminophenyl)-N-[2-(4-chlorophenyl)ethyl]methanesulfonamide
CID 61107643
N-[2-(4-aminophenyl)ethyl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120715601
4-[2-(cyclopropylmethylsulfonylamino)ethyl]benzoic acid
CID 64987591
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-[(3S)-oxolan-3-yl]methanesulfonamide
CID 171352805
1-(oxolan-3-yl)-N-(2-pyrrolidin-3-ylethyl)methanesulfonamide;hydrochloride
CID 119976903
4-N-(oxolan-3-ylmethyl)benzene-1,4-diamine
CID 62824000
1-(oxolan-3-yl)-N-(2-piperidin-3-ylethyl)methanesulfonamide;hydrochloride
CID 119979197

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide (CID 120715714) is N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide is Nc1ccc(CCNS(=O)(=O)CC2CCOC2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide?
The InChIKey is UWTKSPHGFGVHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c14-13-3-1-11(2-4-13)5-7-15-19(16,17)10-12-6-8-18-9-12/h1-4,12,15H,5-10,14H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide?
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.77, 6 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]-1-(oxolan-3-yl)methanesulfonamide is sourced from PubChem (CID 120715714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).