5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide

C14H20N4O2S — CID 28993569

IUPAC5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCCn2ccnc2)c1C
InChIInChI=1S/C14H20N4O2S/c1-11-8-13(15)9-14(12(11)2)21(19,20)17-4-3-6-18-7-5-16-10-18/h5,7-10,17H,3-4,6,15H2,1-2H3
InChIKeyAMUCKVWHGFHUIB-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.45
Rot. Bonds6

About 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide

5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide (PubChem CID 28993569) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
PubChem CID28993569
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(N)cc(S(=O)(=O)NCCCn2ccnc2)c1C
InChIInChI=1S/C14H20N4O2S/c1-11-8-13(15)9-14(12(11)2)21(19,20)17-4-3-6-18-7-5-16-10-18/h5,7-10,17H,3-4,6,15H2,1-2H3
InChIKeyAMUCKVWHGFHUIB-UHFFFAOYSA-N
XLogP1.45
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 57430295
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
5-amino-N-(3-imidazol-1-ylpropyl)-1-methylpyrazole-4-sulfonamide
CID 82459797
5-(aminomethyl)-N-(3-imidazol-1-ylpropyl)-2-methylthiophene-3-sulfonamide
CID 106029787
5-amino-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61326120
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069
5-amino-2,3-dimethyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63982651

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide (CID 28993569) is 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide is Cc1cc(N)cc(S(=O)(=O)NCCCn2ccnc2)c1C.
What is the InChIKey of 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is AMUCKVWHGFHUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-11-8-13(15)9-14(12(11)2)21(19,20)17-4-3-6-18-7-5-16-10-18/h5,7-10,17H,3-4,6,15H2,1-2H3.
What are the key properties of 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 28993569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).