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

C20H29N5O3S — CID 122295039

IUPAC4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCCC3)n2)cc1C
InChIInChI=1S/C20H29N5O3S/c1-4-28-18-8-7-17(13-15(18)2)29(26,27)22-10-9-21-20-23-16(3)14-19(24-20)25-11-5-6-12-25/h7-8,13-14,22H,4-6,9-12H2,1-3H3,(H,21,23,24)
InChIKeyICJOGUIRAXRQJR-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.48
Rot. Bonds9

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

4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 122295039) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID122295039
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCCC3)n2)cc1C
InChIInChI=1S/C20H29N5O3S/c1-4-28-18-8-7-17(13-15(18)2)29(26,27)22-10-9-21-20-23-16(3)14-19(24-20)25-11-5-6-12-25/h7-8,13-14,22H,4-6,9-12H2,1-3H3,(H,21,23,24)
InChIKeyICJOGUIRAXRQJR-UHFFFAOYSA-N
XLogP2.48
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075469
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
2,4-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075374
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295069
5-chloro-2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122294543
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propane-1-sulfonamide
CID 121075385
4-ethoxy-3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16890546
4-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075504
4-butoxy-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075509
2-[2-(dimethylsulfamoylamino)ethylamino]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 121075493
N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122294541
4-methoxy-3-methyl-N-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122318146

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide (CID 122295039) is 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCNc2nc(C)cc(N3CCCC3)n2)cc1C.
What is the InChIKey of 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is ICJOGUIRAXRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-4-28-18-8-7-17(13-15(18)2)29(26,27)22-10-9-21-20-23-16(3)14-19(24-20)25-11-5-6-12-25/h7-8,13-14,22H,4-6,9-12H2,1-3H3,(H,21,23,24).
What are the key properties of 4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide?
4-ethoxy-3-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 2.48, 9 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-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122295039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).