N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H28N6O3S — CID 24887950

IUPACN-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIInChI=1S/C21H28N6O3S/c1-5-30-13-12-24-31(28,29)18-8-6-17(7-9-18)25-21-22-11-10-19(26-21)20-14-23-16(4)27(20)15(2)3/h6-11,14-15,24H,5,12-13H2,1-4H3,(H,22,25,26)
InChIKeyUWAMBTHTEQFJIL-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.29
Rot. Bonds10

About N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24887950) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24887950
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIInChI=1S/C21H28N6O3S/c1-5-30-13-12-24-31(28,29)18-8-6-17(7-9-18)25-21-22-11-10-19(26-21)20-14-23-16(4)27(20)15(2)3/h6-11,14-15,24H,5,12-13H2,1-4H3,(H,22,25,26)
InChIKeyUWAMBTHTEQFJIL-UHFFFAOYSA-N
XLogP3.29
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-propylsulfonylphenyl)pyrimidin-2-amine
CID 44588964
N-(2-methoxyethyl)-4-[[4-[2-(methoxymethyl)-3-methylimidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69314380
lithium 5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 68974264
N-(cyclopropylmethyl)-4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10294302
4-[(4-imidazo[1,2-a]pyrimidin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 170987320
N-(4-butylsulfonyl-2-methylphenyl)-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
CID 174315949
N-cyclopropyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563066
4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 6539026
ethyl 2-methyl-6-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylate
CID 68974221
4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 68881901
N-cyclobutyl-4-[[4-[3-(cyclopropylmethyl)-2-methylimidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68882403
N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 69078926

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 24887950) is N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1.
What is the InChIKey of N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UWAMBTHTEQFJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-5-30-13-12-24-31(28,29)18-8-6-17(7-9-18)25-21-22-11-10-19(26-21)20-14-23-16(4)27(20)15(2)3/h6-11,14-15,24H,5,12-13H2,1-4H3,(H,22,25,26).
What are the key properties of N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24887950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).