4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide

C21H24FN5O3S — CID 122324391

IUPAC4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc2)nc(C)n1
InChIInChI=1S/C21H24FN5O3S/c1-4-23-20-13-21(25-14(3)24-20)26-15-6-8-16(9-7-15)27-31(28,29)17-10-11-19(30-5-2)18(22)12-17/h6-13,27H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyOIXOTBBFANSENS-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.30
Rot. Bonds9

About 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide

4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 122324391) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
PubChem CID122324391
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc2)nc(C)n1
InChIInChI=1S/C21H24FN5O3S/c1-4-23-20-13-21(25-14(3)24-20)26-15-6-8-16(9-7-15)27-31(28,29)17-10-11-19(30-5-2)18(22)12-17/h6-13,27H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyOIXOTBBFANSENS-UHFFFAOYSA-N
XLogP4.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317319
4-ethoxy-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 122293499
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
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
3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297617
4-[(4-ethoxy-3-fluorophenyl)sulfonylamino]benzamide
CID 110758104
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122324368
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 122324380

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide (CID 122324391) is 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide is CCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc2)nc(C)n1.
What is the InChIKey of 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is OIXOTBBFANSENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-4-23-20-13-21(25-14(3)24-20)26-15-6-8-16(9-7-15)27-31(28,29)17-10-11-19(30-5-2)18(22)12-17/h6-13,27H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide?
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 445.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 122324391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).