4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide

C38H37Cl3N10O8S2 — CID 159656701

IUPAC4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18ClN5O4S.C12H12Cl2N4O2S.C7H7NO2/c1-25(2)30(28,29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27;1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;8-6-3-1-5(2-4-6)7(9)10/h3-11H,1-2H3,(H,26,27)(H2,21,22,23,24);3-7H,1-2H3,(H,15,16,17);1-4H,8H2,(H,9,10)
InChIKeyMSGQNAIHMOZJFU-UHFFFAOYSA-N
MW932.27 g/mol
LogP7.31
Rot. Bonds12

About 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide

4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 159656701) has the molecular formula C38H37Cl3N10O8S2 and a molecular weight of 932.27 g/mol. Its IUPAC name is 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
PubChem CID159656701
Molecular FormulaC38H37Cl3N10O8S2
Molecular Weight932.27 g/mol
Exact Mass930.13
IUPAC Name4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18ClN5O4S.C12H12Cl2N4O2S.C7H7NO2/c1-25(2)30(28,29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27;1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;8-6-3-1-5(2-4-6)7(9)10/h3-11H,1-2H3,(H,26,27)(H2,21,22,23,24);3-7H,1-2H3,(H,15,16,17);1-4H,8H2,(H,9,10)
InChIKeyMSGQNAIHMOZJFU-UHFFFAOYSA-N
XLogP7.31
TPSA263.03 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500932.27
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
2-[[2-(4-carboxyanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid
CID 70702131
4-[[5-chloro-4-(2-iodoanilino)pyrimidin-2-yl]amino]benzoic acid
CID 166150113
2-[[5-chloro-2-[4-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 169085861
2-[(2-chloro-5-iodopyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 138112376
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoic acid
CID 56587966
2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-2-nitrobenzenesulfonamide;2,4,5-trichloropyrimidine
CID 159124840
2-[(2-anilino-5-chloropyrimidin-4-yl)amino]-N-butan-2-ylbenzenesulfonamide
CID 172857647
2,5-dichloro-N-[2-(N,S-dimethylsulfonimidoyl)phenyl]pyrimidin-4-amine
CID 163444806
2-[(2,5-dichloropyrimidin-4-yl)amino]-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 87330247
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 146035879

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide (CID 159656701) is 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)O)cc2)ncc1Cl.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is MSGQNAIHMOZJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S.C12H12Cl2N4O2S.C7H7NO2/c1-25(2)30(28,29)16-6-4-3-5-15(16)23-17-14(20)11-21-19(24-17)22-13-9-7-12(8-10-13)18(26)27;1-18(2)21(19,20)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;8-6-3-1-5(2-4-6)7(9)10/h3-11H,1-2H3,(H,26,27)(H2,21,22,23,24);3-7H,1-2H3,(H,15,16,17);1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide?
4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 932.27 g/mol, XLogP of 7.31, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzoic acid;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159656701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).