4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide

C14H24N2O4S — CID 61456383

IUPAC4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)CCCCN)cc1OC
InChIInChI=1S/C14H24N2O4S/c1-19-13-6-5-12(11-14(13)20-2)7-9-16-21(17,18)10-4-3-8-15/h5-6,11,16H,3-4,7-10,15H2,1-2H3
InChIKeyOBZUKPKUIQNMRM-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.90
Rot. Bonds10

About 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide

4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide (PubChem CID 61456383) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
PubChem CID61456383
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)CCCCN)cc1OC
InChIInChI=1S/C14H24N2O4S/c1-19-13-6-5-12(11-14(13)20-2)7-9-16-21(17,18)10-4-3-8-15/h5-6,11,16H,3-4,7-10,15H2,1-2H3
InChIKeyOBZUKPKUIQNMRM-UHFFFAOYSA-N
XLogP0.90
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(3-methylphenyl)ethyl]butane-1-sulfonamide
CID 62313210
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 110755855
N-[2-(3-chloro-4-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 110787616
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
N-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]ethyl]-4-methoxybenzamide
CID 7618251
6-amino-N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 134542398
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
CID 16884162
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
N-(3-aminopropyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 28754050
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide?
The IUPAC name of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide (CID 61456383) is 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide is COc1ccc(CCNS(=O)(=O)CCCCN)cc1OC.
What is the InChIKey of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide?
The InChIKey is OBZUKPKUIQNMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-19-13-6-5-12(11-14(13)20-2)7-9-16-21(17,18)10-4-3-8-15/h5-6,11,16H,3-4,7-10,15H2,1-2H3.
What are the key properties of 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide?
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide has a molecular weight of 316.42 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butane-1-sulfonamide is sourced from PubChem (CID 61456383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).