2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid

C27H32F3N9O10S — CID 87076188

IUPAC2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N6O6S.C13H16F3N3O4/c1-3-26-14-18-11(15-2)16-12(19-14)17-13(23)20-27(24,25)9-7-5-4-6-8(9)10(21)22;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h4-7H,3H2,1-2H3,(H,21,22)(H3,15,16,17,18,19,20,23);7-8H,3-6H2,1-2H3
InChIKeyDRWGSQUUVDTZII-UHFFFAOYSA-N
MW731.67 g/mol
LogP4.67
Rot. Bonds14

About 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid

2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid (PubChem CID 87076188) has the molecular formula C27H32F3N9O10S and a molecular weight of 731.67 g/mol. Its IUPAC name is 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
PubChem CID87076188
Molecular FormulaC27H32F3N9O10S
Molecular Weight731.67 g/mol
Exact Mass731.19
IUPAC Name2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1
InChIInChI=1S/C14H16N6O6S.C13H16F3N3O4/c1-3-26-14-18-11(15-2)16-12(19-14)17-13(23)20-27(24,25)9-7-5-4-6-8(9)10(21)22;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h4-7H,3H2,1-2H3,(H,21,22)(H3,15,16,17,18,19,20,23);7-8H,3-6H2,1-2H3
InChIKeyDRWGSQUUVDTZII-UHFFFAOYSA-N
XLogP4.67
TPSA262.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.67
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
The IUPAC name of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid (CID 87076188) is 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid.
What is the SMILES notation for 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
The canonical SMILES for 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid is CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)O)n1.
What is the InChIKey of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
The InChIKey is DRWGSQUUVDTZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O6S.C13H16F3N3O4/c1-3-26-14-18-11(15-2)16-12(19-14)17-13(23)20-27(24,25)9-7-5-4-6-8(9)10(21)22;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h4-7H,3H2,1-2H3,(H,21,22)(H3,15,16,17,18,19,20,23);7-8H,3-6H2,1-2H3.
What are the key properties of 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid?
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid has a molecular weight of 731.67 g/mol, XLogP of 4.67, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline;2-[[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 87076188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).