2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide

C13H19N5O2S — CID 80642729

IUPAC2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2nccn2C)cc1N
InChIInChI=1S/C13H19N5O2S/c1-15-21(19,20)12-4-3-10(9-11(12)14)16-6-5-13-17-7-8-18(13)2/h3-4,7-9,15-16H,5-6,14H2,1-2H3
InChIKeyIMDNOXJJTBRRFK-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.56
Rot. Bonds6

About 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide

2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide (PubChem CID 80642729) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
PubChem CID80642729
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCc2nccn2C)cc1N
InChIInChI=1S/C13H19N5O2S/c1-15-21(19,20)12-4-3-10(9-11(12)14)16-6-5-13-17-7-8-18(13)2/h3-4,7-9,15-16H,5-6,14H2,1-2H3
InChIKeyIMDNOXJJTBRRFK-UHFFFAOYSA-N
XLogP0.56
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.56
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-amino-N-methyl-4-[(1-methylimidazol-2-yl)methylamino]benzenesulfonamide
CID 80646018
2-amino-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214867
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
2-amino-N-methyl-4-(2-pyridin-3-ylethylamino)benzenesulfonamide
CID 80641958
2-amino-N-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzenesulfonamide
CID 106393801
2-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61215128
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656
2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
4-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527511
5-amino-2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214865
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 80646367

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide (CID 80642729) is 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide is CNS(=O)(=O)c1ccc(NCCc2nccn2C)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
The InChIKey is IMDNOXJJTBRRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-15-21(19,20)12-4-3-10(9-11(12)14)16-6-5-13-17-7-8-18(13)2/h3-4,7-9,15-16H,5-6,14H2,1-2H3.
What are the key properties of 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide?
2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide is sourced from PubChem (CID 80642729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).