2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide

C12H17N5O2S — CID 115992604

IUPAC2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
SMILESCn1ccnc1CCNc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H17N5O2S/c1-17-8-7-16-11(17)5-6-15-9-3-2-4-10(12(9)13)20(14,18)19/h2-4,7-8,15H,5-6,13H2,1H3,(H2,14,18,19)
InChIKeyRYSGDRNERRFFBC-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.30
Rot. Bonds5

About 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide

2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide (PubChem CID 115992604) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
PubChem CID115992604
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
SMILESCn1ccnc1CCNc1cccc(S(N)(=O)=O)c1N
InChIInChI=1S/C12H17N5O2S/c1-17-8-7-16-11(17)5-6-15-9-3-2-4-10(12(9)13)20(14,18)19/h2-4,7-8,15H,5-6,13H2,1H3,(H2,14,18,19)
InChIKeyRYSGDRNERRFFBC-UHFFFAOYSA-N
XLogP0.30
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
2-methyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 62351719
2-amino-N,N-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 107116297
2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
6-N-[2-(1-methylimidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106947957
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114531766
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
2-amino-3-(3-methoxypropylamino)benzenesulfonamide
CID 112674652
2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 80642729
3-[2-(1-methylimidazol-2-yl)ethylsulfamoyl]pyridine-2-carbothioamide
CID 106597127

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide (CID 115992604) is 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide is Cn1ccnc1CCNc1cccc(S(N)(=O)=O)c1N.
What is the InChIKey of 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
The InChIKey is RYSGDRNERRFFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-17-8-7-16-11(17)5-6-15-9-3-2-4-10(12(9)13)20(14,18)19/h2-4,7-8,15H,5-6,13H2,1H3,(H2,14,18,19).
What are the key properties of 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 115992604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).