4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide

C12H20N2O2S — CID 54952252

IUPAC4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)CCCCN
InChIInChI=1S/C12H20N2O2S/c1-11-6-2-3-7-12(11)10-14-17(15,16)9-5-4-8-13/h2-3,6-7,14H,4-5,8-10,13H2,1H3
InChIKeyHEXFVXFESYMHQI-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.15
Rot. Bonds7

About 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide

4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide (PubChem CID 54952252) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide
PubChem CID54952252
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide
SMILESCc1ccccc1CNS(=O)(=O)CCCCN
InChIInChI=1S/C12H20N2O2S/c1-11-6-2-3-7-12(11)10-14-17(15,16)9-5-4-8-13/h2-3,6-7,14H,4-5,8-10,13H2,1H3
InChIKeyHEXFVXFESYMHQI-UHFFFAOYSA-N
XLogP1.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(2-ethylphenyl)methyl]butane-1-sulfonamide
CID 64682841
1-[[[3-aminopropyl(methyl)sulfamoyl]amino]methyl]-2-methylbenzene
CID 54952251
1-[3-(aminomethyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
CID 60979279
4-amino-N-[2-(2-fluorophenyl)ethyl]butane-1-sulfonamide
CID 54952610
2-(aminomethyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 60903937
4-amino-N-(2,6-diethylphenyl)butane-1-sulfonamide
CID 61456563
ethane;N-[(2-methylphenyl)methyl]propane-2-sulfonamide
CID 160662868
N-(4-aminobutyl)-2-(2-methylphenyl)acetamide
CID 60893782
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731
4-amino-N-[(1-methylpyrazol-3-yl)methyl]butane-1-sulfonamide
CID 82881498
methanesulfonic acid;1-(2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 173322724
N-[4-[(2-methylphenyl)methylamino]phenyl]butane-1-sulfonamide
CID 112982043

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide?
The IUPAC name of 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide (CID 54952252) is 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide is Cc1ccccc1CNS(=O)(=O)CCCCN.
What is the InChIKey of 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide?
The InChIKey is HEXFVXFESYMHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-11-6-2-3-7-12(11)10-14-17(15,16)9-5-4-8-13/h2-3,6-7,14H,4-5,8-10,13H2,1H3.
What are the key properties of 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide?
4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-methylphenyl)methyl]butane-1-sulfonamide is sourced from PubChem (CID 54952252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).