4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide

C13H22N2O5S — CID 61456060

IUPAC4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)CCCCN)cc(OC)c1OC
InChIInChI=1S/C13H22N2O5S/c1-18-11-8-10(9-12(19-2)13(11)20-3)15-21(16,17)7-5-4-6-14/h8-9,15H,4-7,14H2,1-3H3
InChIKeyQCPGJSGTOWQYKP-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.19
Rot. Bonds9

About 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide

4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide (PubChem CID 61456060) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide
PubChem CID61456060
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)CCCCN)cc(OC)c1OC
InChIInChI=1S/C13H22N2O5S/c1-18-11-8-10(9-12(19-2)13(11)20-3)15-21(16,17)7-5-4-6-14/h8-9,15H,4-7,14H2,1-3H3
InChIKeyQCPGJSGTOWQYKP-UHFFFAOYSA-N
XLogP1.19
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-(3,4,5-trimethoxyphenyl)methanesulfonamide
CID 83092973
3-amino-N-(3,5-dimethoxyphenyl)propane-1-sulfonamide
CID 54944430
4-amino-N-(4-chloro-2-methoxy-5-methylphenyl)butane-1-sulfonamide
CID 106056915
2-amino-N-(4-fluoro-3-methoxyphenyl)ethanesulfonamide
CID 114839213
4-chloro-N-(3,4-dimethoxyphenyl)butane-1-sulfonamide
CID 116814830
2-(4-fluorophenoxy)-N-(3,4,5-trimethoxyphenyl)ethanesulfonamide
CID 110299951
7-amino-N-(3,4,5-trimethoxyphenyl)heptanamide;hydrochloride
CID 119671440
3-amino-N-(3,4-dimethylphenyl)propane-1-sulfonamide
CID 60909550
N-(4-aminobutyl)-4-(ethylsulfonylamino)-2-methoxybenzenesulfonamide
CID 120583580
N-(4-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1-sulfonamide
CID 106086490
4-amino-N-(4-propan-2-ylphenyl)butane-1-sulfonamide
CID 54952609
3,4,5-trimethoxy-N-(propylsulfamoyl)aniline
CID 110426852

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide?
The IUPAC name of 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide (CID 61456060) is 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide is COc1cc(NS(=O)(=O)CCCCN)cc(OC)c1OC.
What is the InChIKey of 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide?
The InChIKey is QCPGJSGTOWQYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-18-11-8-10(9-12(19-2)13(11)20-3)15-21(16,17)7-5-4-6-14/h8-9,15H,4-7,14H2,1-3H3.
What are the key properties of 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide?
4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide has a molecular weight of 318.40 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3,4,5-trimethoxyphenyl)butane-1-sulfonamide is sourced from PubChem (CID 61456060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).