N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide

C15H26N2O2S — CID 103520822

IUPACN-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C15H26N2O2S/c1-5-17(12-13-6-8-14(16)9-7-13)20(18,19)11-10-15(2,3)4/h6-9H,5,10-12,16H2,1-4H3
InChIKeyFPGXATQFJGSUND-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.86
Rot. Bonds6

About N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide

N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide (PubChem CID 103520822) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide
PubChem CID103520822
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide
SMILESCCN(Cc1ccc(N)cc1)S(=O)(=O)CCC(C)(C)C
InChIInChI=1S/C15H26N2O2S/c1-5-17(12-13-6-8-14(16)9-7-13)20(18,19)11-10-15(2,3)4/h6-9H,5,10-12,16H2,1-4H3
InChIKeyFPGXATQFJGSUND-UHFFFAOYSA-N
XLogP2.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-2-methylsulfonylethanesulfonamide
CID 63245077
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
1-amino-4-[[propyl(sulfamoyl)amino]methyl]benzene
CID 114958655
1-amino-4-[[ethyl(2-methylpropylsulfamoyl)amino]methyl]benzene
CID 114814046
N-(2-bromoethyl)-N-ethyl-3,3-dimethylbutane-1-sulfonamide
CID 103521761
N-[(4-aminophenyl)methyl]-2,5-dichloro-N-ethylthiophene-3-sulfonamide
CID 43458765
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-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide (CID 103520822) is N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide is CCN(Cc1ccc(N)cc1)S(=O)(=O)CCC(C)(C)C.
What is the InChIKey of N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is FPGXATQFJGSUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-5-17(12-13-6-8-14(16)9-7-13)20(18,19)11-10-15(2,3)4/h6-9H,5,10-12,16H2,1-4H3.
What are the key properties of N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide?
N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 298.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-N-ethyl-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 103520822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).