2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide

C19H28N6O4S2 — CID 134186085

IUPAC2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(N)c(C2CCN(c3ccc(N)cc3S(N)(=O)=O)CC2)cc1N
InChIInChI=1S/C19H28N6O4S2/c1-24(2)31(28,29)18-11-15(21)14(10-16(18)22)12-5-7-25(8-6-12)17-4-3-13(20)9-19(17)30(23,26)27/h3-4,9-12H,5-8,20-22H2,1-2H3,(H2,23,26,27)
InChIKeyHMXRJSULFRAEQP-UHFFFAOYSA-N
MW468.61 g/mol
LogP0.71
Rot. Bonds5

About 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide

2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 134186085) has the molecular formula C19H28N6O4S2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID134186085
Molecular FormulaC19H28N6O4S2
Molecular Weight468.61 g/mol
Exact Mass468.16
IUPAC Name2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(N)c(C2CCN(c3ccc(N)cc3S(N)(=O)=O)CC2)cc1N
InChIInChI=1S/C19H28N6O4S2/c1-24(2)31(28,29)18-11-15(21)14(10-16(18)22)12-5-7-25(8-6-12)17-4-3-13(20)9-19(17)30(23,26)27/h3-4,9-12H,5-8,20-22H2,1-2H3,(H2,23,26,27)
InChIKeyHMXRJSULFRAEQP-UHFFFAOYSA-N
XLogP0.71
TPSA178.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 28795698
1-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-amine
CID 11958957
5-amino-2-(3-methoxypiperidin-1-yl)benzenesulfonamide
CID 102955753
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzenesulfonamide
CID 79467514
5-amino-N,N-diethyl-2-pyrrolidin-1-ylbenzenesulfonamide
CID 28795814
5-amino-N-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenesulfonamide
CID 103505188
5-amino-2-(2,3-dihydroindol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 28795713
3-amino-4-(4-methoxypiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 43372899
5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213924
5-amino-N-methyl-2-(4-methylpiperazin-1-yl)-N-phenylbenzenesulfonamide
CID 121356164
2-amino-3-[4-(dimethylamino)piperidin-1-yl]benzenesulfonamide
CID 115992384
4-(1-methylpiperidin-4-yl)benzene-1,3-diamine
CID 142507693

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide (CID 134186085) is 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(N)c(C2CCN(c3ccc(N)cc3S(N)(=O)=O)CC2)cc1N.
What is the InChIKey of 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HMXRJSULFRAEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4S2/c1-24(2)31(28,29)18-11-15(21)14(10-16(18)22)12-5-7-25(8-6-12)17-4-3-13(20)9-19(17)30(23,26)27/h3-4,9-12H,5-8,20-22H2,1-2H3,(H2,23,26,27).
What are the key properties of 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide?
2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 468.61 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-4-[1-(4-amino-2-sulfamoylphenyl)piperidin-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 134186085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).