4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C24H29N5O3S — CID 122297204

IUPAC4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1C
InChIInChI=1S/C24H29N5O3S/c1-4-32-22-12-11-21(15-17(22)2)33(30,31)28-20-9-7-19(8-10-20)27-23-16-24(26-18(3)25-23)29-13-5-6-14-29/h7-12,15-16,28H,4-6,13-14H2,1-3H3,(H,25,26,27)
InChIKeyLKLLFDXAWQHPDC-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.64
Rot. Bonds8

About 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 122297204) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID122297204
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1C
InChIInChI=1S/C24H29N5O3S/c1-4-32-22-12-11-21(15-17(22)2)33(30,31)28-20-9-7-19(8-10-20)27-23-16-24(26-18(3)25-23)29-13-5-6-14-29/h7-12,15-16,28H,4-6,13-14H2,1-3H3,(H,25,26,27)
InChIKeyLKLLFDXAWQHPDC-UHFFFAOYSA-N
XLogP4.64
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206
4-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-2-methyl-6-piperidin-1-ylpyrimidine
CID 122340750
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
4-butoxy-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297290
5-fluoro-2-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297180
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
4-ethoxy-3-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 19132693
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295039
2,5-difluoro-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297191
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317319
4-cyano-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297534
4-ethoxy-N-[4-(4-methoxypiperidin-1-yl)phenyl]-3-methylbenzenesulfonamide
CID 90595968

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 122297204) is 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1C.
What is the InChIKey of 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is LKLLFDXAWQHPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-4-32-22-12-11-21(15-17(22)2)33(30,31)28-20-9-7-19(8-10-20)27-23-16-24(26-18(3)25-23)29-13-5-6-14-29/h7-12,15-16,28H,4-6,13-14H2,1-3H3,(H,25,26,27).
What are the key properties of 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 467.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).