N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C20H24N6O4S — CID 87890834

IUPACN-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C(C)(C)C=O)[nH]3)n2)cc1
InChIInChI=1S/C20H24N6O4S/c1-20(2,13-27)18-22-12-17(25-18)16-8-9-21-19(26-16)24-14-4-6-15(7-5-14)31(28,29)23-10-11-30-3/h4-9,12-13,23H,10-11H2,1-3H3,(H,22,25)(H,21,24,26)
InChIKeyYIJIBCYBESXBIH-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.01
Rot. Bonds10

About N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide

N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 87890834) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID87890834
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC NameN-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C(C)(C)C=O)[nH]3)n2)cc1
InChIInChI=1S/C20H24N6O4S/c1-20(2,13-27)18-22-12-17(25-18)16-8-9-21-19(26-16)24-14-4-6-15(7-5-14)31(28,29)23-10-11-30-3/h4-9,12-13,23H,10-11H2,1-3H3,(H,22,25)(H,21,24,26)
InChIKeyYIJIBCYBESXBIH-UHFFFAOYSA-N
XLogP2.01
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-4-[[4-[2-(methoxymethyl)-3-methylimidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69314380
4-[(4-imidazo[1,2-a]pyrimidin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 170987320
4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 6539026
4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 68881901
4-[[4-(2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 22273547
N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 24887950
N-(2-methoxyethyl)-4-[(6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59852007
4-(cyclopropylamino)-2-[4-(2-methoxyethylsulfamoyl)anilino]pyrimidine-5-carboxamide
CID 58014791
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68674614
N-(cyclopropylmethyl)-4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10294302
6-(ethylamino)-N-(2-methoxyethyl)pyridine-3-sulfonamide
CID 62148459
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 87890834) is N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C(C)(C)C=O)[nH]3)n2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is YIJIBCYBESXBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-20(2,13-27)18-22-12-17(25-18)16-8-9-21-19(26-16)24-14-4-6-15(7-5-14)31(28,29)23-10-11-30-3/h4-9,12-13,23H,10-11H2,1-3H3,(H,22,25)(H,21,24,26).
What are the key properties of N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 444.52 g/mol, XLogP of 2.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87890834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).