N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide

C12H20N2O4S2 — CID 63245077

IUPACN-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-3-14(10-11-4-6-12(13)7-5-11)20(17,18)9-8-19(2,15)16/h4-7H,3,8-10,13H2,1-2H3
InChIKeyNJNMQZYTSPETEQ-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.47
Rot. Bonds7

About N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide

N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide (PubChem CID 63245077) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide
PubChem CID63245077
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC NameN-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H20N2O4S2/c1-3-14(10-11-4-6-12(13)7-5-11)20(17,18)9-8-19(2,15)16/h4-7H,3,8-10,13H2,1-2H3
InChIKeyNJNMQZYTSPETEQ-UHFFFAOYSA-N
XLogP0.47
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-aminophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 43458794
N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide
CID 103520822
N-[(4-aminophenyl)methyl]-1-cyclopropyl-N-ethylmethanesulfonamide
CID 64988006
N-[(4-aminophenyl)methyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 43458785
2-amino-N-ethyl-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 39360668
2-[(4-aminophenyl)methyl-propylsulfonylamino]acetamide
CID 43461085
4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 60917459
1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene
CID 114958655
1-(4-aminophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 61114484
1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
CID 114814046
N-[(4-aminophenyl)methyl]-2-propan-2-yloxy-N-propylethanesulfonamide
CID 79592394
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide (CID 63245077) is N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide is CCN(Cc1ccc(N)cc1)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide?
The InChIKey is NJNMQZYTSPETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-3-14(10-11-4-6-12(13)7-5-11)20(17,18)9-8-19(2,15)16/h4-7H,3,8-10,13H2,1-2H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide?
N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-ethyl-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 63245077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).