3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide

C32H44N8O6S3 — CID 159346284

IUPAC3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
SMILESCc1c(N)c(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1N.Cc1c(N)c(C)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1N
InChIInChI=1S/C17H24N4O2S.C15H20N4O4S2/c1-10-15(18)11(2)17(12(3)16(10)19)24(22,23)20-13-6-8-14(9-7-13)21(4)5;1-8-13(16)9(2)15(10(3)14(8)17)25(22,23)19-11-4-6-12(7-5-11)24(18,20)21/h6-9,20H,18-19H2,1-5H3;4-7,19H,16-17H2,1-3H3,(H2,18,20,21)
InChIKeyLGTOLMGKPHLOCQ-UHFFFAOYSA-N
MW732.96 g/mol
LogP3.87
Rot. Bonds8

About 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide

3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide (PubChem CID 159346284) has the molecular formula C32H44N8O6S3 and a molecular weight of 732.96 g/mol. Its IUPAC name is 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
PubChem CID159346284
Molecular FormulaC32H44N8O6S3
Molecular Weight732.96 g/mol
Exact Mass732.25
IUPAC Name3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
SMILESCc1c(N)c(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1N.Cc1c(N)c(C)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1N
InChIInChI=1S/C17H24N4O2S.C15H20N4O4S2/c1-10-15(18)11(2)17(12(3)16(10)19)24(22,23)20-13-6-8-14(9-7-13)21(4)5;1-8-13(16)9(2)15(10(3)14(8)17)25(22,23)19-11-4-6-12(7-5-11)24(18,20)21/h6-9,20H,18-19H2,1-5H3;4-7,19H,16-17H2,1-3H3,(H2,18,20,21)
InChIKeyLGTOLMGKPHLOCQ-UHFFFAOYSA-N
XLogP3.87
TPSA259.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.96
LogP ≤ 53.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 139292939
4-tert-butyl-2,6-dimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 26951380
3-amino-N-[4-(dimethylamino)phenyl]-1,5-dimethylpyrazole-4-sulfonamide
CID 105358431
2-amino-N-(4-sulfamoylphenyl)benzenesulfonamide;hydrochloride
CID 132988288
4-chloro-N-[4-(dimethylamino)phenyl]-3-methylbenzenesulfonamide
CID 113098713
2,6-dichloro-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 5089316
N-[4-(dimethylamino)phenyl]-2,3-dihydroxybenzenesulfonamide
CID 143109369
N-[4-(dimethylamino)phenyl]-2-methoxy-5-methylsulfonylbenzenesulfonamide
CID 110300283
2-amino-5-chloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 60986470
3-amino-N-[4-(dimethylamino)phenyl]-5-fluorobenzenesulfonamide
CID 63322274
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
The IUPAC name of 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide (CID 159346284) is 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
The canonical SMILES for 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide is Cc1c(N)c(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1N.Cc1c(N)c(C)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1N.
What is the InChIKey of 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
The InChIKey is LGTOLMGKPHLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C15H20N4O4S2/c1-10-15(18)11(2)17(12(3)16(10)19)24(22,23)20-13-6-8-14(9-7-13)21(4)5;1-8-13(16)9(2)15(10(3)14(8)17)25(22,23)19-11-4-6-12(7-5-11)24(18,20)21/h6-9,20H,18-19H2,1-5H3;4-7,19H,16-17H2,1-3H3,(H2,18,20,21).
What are the key properties of 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide?
3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide has a molecular weight of 732.96 g/mol, XLogP of 3.87, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[4-(dimethylamino)phenyl]-2,4,6-trimethylbenzenesulfonamide;3,5-diamino-2,4,6-trimethyl-N-(4-sulfamoylphenyl)benzenesulfonamide is sourced from PubChem (CID 159346284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).