N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide

C28H28F3N9O4S2 — CID 139976970

IUPACN-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)=NNc2cc(NN=C(C)c3ccc(S(=O)(=O)NC)cc3)nc(Nc3cc(F)c(F)cc3F)n2)cc1
InChIInChI=1S/C28H28F3N9O4S2/c1-16(18-5-9-20(10-6-18)45(41,42)32-3)37-39-26-15-27(36-28(35-26)34-25-14-23(30)22(29)13-24(25)31)40-38-17(2)19-7-11-21(12-8-19)46(43,44)33-4/h5-15,32-33H,1-4H3,(H3,34,35,36,39,40)
InChIKeyADOCFGSEKTWNQH-UHFFFAOYSA-N
MW675.72 g/mol
LogP4.13
Rot. Bonds12

About N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide

N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide (PubChem CID 139976970) has the molecular formula C28H28F3N9O4S2 and a molecular weight of 675.72 g/mol. Its IUPAC name is N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide
PubChem CID139976970
Molecular FormulaC28H28F3N9O4S2
Molecular Weight675.72 g/mol
Exact Mass675.17
IUPAC NameN-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)=NNc2cc(NN=C(C)c3ccc(S(=O)(=O)NC)cc3)nc(Nc3cc(F)c(F)cc3F)n2)cc1
InChIInChI=1S/C28H28F3N9O4S2/c1-16(18-5-9-20(10-6-18)45(41,42)32-3)37-39-26-15-27(36-28(35-26)34-25-14-23(30)22(29)13-24(25)31)40-38-17(2)19-7-11-21(12-8-19)46(43,44)33-4/h5-15,32-33H,1-4H3,(H3,34,35,36,39,40)
InChIKeyADOCFGSEKTWNQH-UHFFFAOYSA-N
XLogP4.13
TPSA178.93 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.72
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide 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

4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 139976243
2-N-(3-chloro-4-fluorophenyl)-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]pyrimidine-2,4,6-triamine
CID 139976869
4-[N-[[2-anilino-6-[2-[1-[4-(cyclopropylsulfamoyl)phenyl]ethylidene]hydrazinyl]pyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-N-cyclopropylbenzenesulfonamide
CID 139976591
4-[(Z)-N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
CID 9058961
2-N-(2-fluoro-4-methoxyphenyl)-4-N,6-N-bis(1-pyridin-4-ylethylideneamino)pyrimidine-2,4,6-triamine
CID 139976114
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
CID 139976484
4-N,6-N-bis(1-pyridin-4-ylethylideneamino)-2-N-[4-[2-(1-pyridin-4-ylethylidene)hydrazinyl]phenyl]pyrimidine-2,4,6-triamine
CID 139976309
(2S)-2-[[4-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 8971436
2-N-[1-(4-fluorophenyl)ethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 4079235
6-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-methylpyrimidin-4-amine
CID 2842007
4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 7950665
5-(3-fluorophenyl)-4-N,6-N-bis[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
CID 11763864

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide (CID 139976970) is N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(C(C)=NNc2cc(NN=C(C)c3ccc(S(=O)(=O)NC)cc3)nc(Nc3cc(F)c(F)cc3F)n2)cc1.
What is the InChIKey of N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide?
The InChIKey is ADOCFGSEKTWNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O4S2/c1-16(18-5-9-20(10-6-18)45(41,42)32-3)37-39-26-15-27(36-28(35-26)34-25-14-23(30)22(29)13-24(25)31)40-38-17(2)19-7-11-21(12-8-19)46(43,44)33-4/h5-15,32-33H,1-4H3,(H3,34,35,36,39,40).
What are the key properties of N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide?
N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide has a molecular weight of 675.72 g/mol, XLogP of 4.13, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[C-methyl-N-[[6-[2-[1-[4-(methylsulfamoyl)phenyl]ethylidene]hydrazinyl]-2-(2,4,5-trifluoroanilino)pyrimidin-4-yl]amino]carbonimidoyl]benzenesulfonamide is sourced from PubChem (CID 139976970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).