4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide

C12H18N4O2S2 — CID 106054450

IUPAC4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide
SMILESNCc1csc(S(=O)(=O)NCCCCn2ccnc2)c1
InChIInChI=1S/C12H18N4O2S2/c13-8-11-7-12(19-9-11)20(17,18)15-3-1-2-5-16-6-4-14-10-16/h4,6-7,9-10,15H,1-3,5,8,13H2
InChIKeyURMDEHYXLVFYKX-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.16
Rot. Bonds8

About 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide

4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide (PubChem CID 106054450) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide
PubChem CID106054450
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide
SMILESNCc1csc(S(=O)(=O)NCCCCn2ccnc2)c1
InChIInChI=1S/C12H18N4O2S2/c13-8-11-7-12(19-9-11)20(17,18)15-3-1-2-5-16-6-4-14-10-16/h4,6-7,9-10,15H,1-3,5,8,13H2
InChIKeyURMDEHYXLVFYKX-UHFFFAOYSA-N
XLogP1.16
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.16
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

5-(aminomethyl)-N-(4-imidazol-1-ylbutyl)pyridine-2-sulfonamide
CID 106054447
5-(aminomethyl)-N-(3-imidazol-1-ylpropyl)-2-methylthiophene-3-sulfonamide
CID 106029787
5-amino-N-(3-imidazol-1-ylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80730323
5-(aminomethyl)-N-(2-imidazol-1-ylethyl)thiophene-2-sulfonamide
CID 54951556
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
2-(aminomethyl)-5-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 106029754
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(6-imidazol-1-ylhexyl)methanesulfonamide
CID 110441232
4-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]thiophene-2-sulfonamide
CID 106095139
N-(3-imidazol-1-ylpropyl)-4-methyl-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106029752
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 28993569

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide?
The IUPAC name of 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide (CID 106054450) is 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide?
The canonical SMILES for 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide is NCc1csc(S(=O)(=O)NCCCCn2ccnc2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide?
The InChIKey is URMDEHYXLVFYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c13-8-11-7-12(19-9-11)20(17,18)15-3-1-2-5-16-6-4-14-10-16/h4,6-7,9-10,15H,1-3,5,8,13H2.
What are the key properties of 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide?
4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide has a molecular weight of 314.44 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(4-imidazol-1-ylbutyl)thiophene-2-sulfonamide is sourced from PubChem (CID 106054450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).