3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide

C14H20N4O2S — CID 61214726

IUPAC3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2nccn2C)cc(N)c1C
InChIInChI=1S/C14H20N4O2S/c1-10-8-12(9-13(15)11(10)2)21(19,20)17-5-4-14-16-6-7-18(14)3/h6-9,17H,4-5,15H2,1-3H3
InChIKeyWLTSPRZRKLSULJ-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.14
Rot. Bonds5

About 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide

3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 61214726) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
PubChem CID61214726
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2nccn2C)cc(N)c1C
InChIInChI=1S/C14H20N4O2S/c1-10-8-12(9-13(15)11(10)2)21(19,20)17-5-4-14-16-6-7-18(14)3/h6-9,17H,4-5,15H2,1-3H3
InChIKeyWLTSPRZRKLSULJ-UHFFFAOYSA-N
XLogP1.14
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61215128
2-amino-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214867
4-cyano-3-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 106833177
5,6-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 64608216
5-amino-3-fluoro-2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 79900701
6-(methylamino)-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 62158342
4-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61218136
3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63829315
1-[2-(methylamino)ethyl]-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-sulfonamide
CID 106017953
5-amino-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214865
1-(2-aminoethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-sulfonamide
CID 106017894
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide (CID 61214726) is 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCc2nccn2C)cc(N)c1C.
What is the InChIKey of 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is WLTSPRZRKLSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10-8-12(9-13(15)11(10)2)21(19,20)17-5-4-14-16-6-7-18(14)3/h6-9,17H,4-5,15H2,1-3H3.
What are the key properties of 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide?
3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 61214726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).