4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C26H26FN5O3S — CID 122297837

IUPAC4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1F
InChIInChI=1S/C26H26FN5O3S/c1-4-35-24-14-13-22(15-23(24)27)36(33,34)32-21-11-9-20(10-12-21)31-26-16-25(28-18(3)29-26)30-19-7-5-17(2)6-8-19/h5-16,32H,4H2,1-3H3,(H2,28,29,30,31)
InChIKeyQILGCTASWBSANH-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.92
Rot. Bonds9

About 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122297837) has the molecular formula C26H26FN5O3S and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122297837
Molecular FormulaC26H26FN5O3S
Molecular Weight507.59 g/mol
Exact Mass507.17
IUPAC Name4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1F
InChIInChI=1S/C26H26FN5O3S/c1-4-35-24-14-13-22(15-23(24)27)36(33,34)32-21-11-9-20(10-12-21)31-26-16-25(28-18(3)29-26)30-19-7-5-17(2)6-8-19/h5-16,32H,4H2,1-3H3,(H2,28,29,30,31)
InChIKeyQILGCTASWBSANH-UHFFFAOYSA-N
XLogP5.92
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317319
3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297617
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297204
3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 122293499
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
4-[(4-ethoxy-3-fluorophenyl)sulfonylamino]benzamide
CID 110758104

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122297837) is 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is QILGCTASWBSANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S/c1-4-35-24-14-13-22(15-23(24)27)36(33,34)32-21-11-9-20(10-12-21)31-26-16-25(28-18(3)29-26)30-19-7-5-17(2)6-8-19/h5-16,32H,4H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 507.59 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).