4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C23H25ClF3N5O6S2 — CID 71138522

IUPAC4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)C(C)(C)C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN5O4S2.C2HF3O2/c1-21(2,3)32(28,29)18-10-9-16(33(30,31)23-4)11-17(18)27-20-12-19(24-13-25-20)26-15-7-5-14(22)6-8-15;3-2(4,5)1(6)7/h5-13,23H,1-4H3,(H2,24,25,26,27);(H,6,7)
InChIKeyPCZSEGURUQFLDO-UHFFFAOYSA-N
MW624.06 g/mol
LogP4.73
Rot. Bonds7

About 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71138522) has the molecular formula C23H25ClF3N5O6S2 and a molecular weight of 624.06 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71138522
Molecular FormulaC23H25ClF3N5O6S2
Molecular Weight624.06 g/mol
Exact Mass623.09
IUPAC Name4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)C(C)(C)C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN5O4S2.C2HF3O2/c1-21(2,3)32(28,29)18-10-9-16(33(30,31)23-4)11-17(18)27-20-12-19(24-13-25-20)26-15-7-5-14(22)6-8-15;3-2(4,5)1(6)7/h5-13,23H,1-4H3,(H2,24,25,26,27);(H,6,7)
InChIKeyPCZSEGURUQFLDO-UHFFFAOYSA-N
XLogP4.73
TPSA167.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.06
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 89306733
4-[[6-[5-(methylsulfamoyl)-2-methylsulfanylanilino]pyrimidin-4-yl]amino]benzoic acid
CID 67325426
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234
5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139805
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
[[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 123367595
N-methyl-3-[[6-(1,3-thiazol-5-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53328793
N-methyl-3-[[6-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139657
3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139330
3-[[4-(3,5-dichloroanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 53340217
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71140397

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 71138522) is 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)(C)C)c(Nc2cc(Nc3ccc(Cl)cc3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PCZSEGURUQFLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S2.C2HF3O2/c1-21(2,3)32(28,29)18-10-9-16(33(30,31)23-4)11-17(18)27-20-12-19(24-13-25-20)26-15-7-5-14(22)6-8-15;3-2(4,5)1(6)7/h5-13,23H,1-4H3,(H2,24,25,26,27);(H,6,7).
What are the key properties of 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 624.06 g/mol, XLogP of 4.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71138522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).