N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide

C21H24N4O3S — CID 108774911

IUPACN-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-16-24-20(18-6-4-3-5-7-18)14-21(25-16)22-15-17-8-10-19(11-9-17)29(26,27)23-12-13-28-2/h3-11,14,23H,12-13,15H2,1-2H3,(H,22,24,25)
InChIKeyIDCSJHOFEPGKAT-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.99
Rot. Bonds9

About N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide

N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 108774911) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID108774911
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1
InChIInChI=1S/C21H24N4O3S/c1-16-24-20(18-6-4-3-5-7-18)14-21(25-16)22-15-17-8-10-19(11-9-17)29(26,27)23-12-13-28-2/h3-11,14,23H,12-13,15H2,1-2H3,(H,22,24,25)
InChIKeyIDCSJHOFEPGKAT-UHFFFAOYSA-N
XLogP2.99
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 108774911) is N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is IDCSJHOFEPGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-16-24-20(18-6-4-3-5-7-18)14-21(25-16)22-15-17-8-10-19(11-9-17)29(26,27)23-12-13-28-2/h3-11,14,23H,12-13,15H2,1-2H3,(H,22,24,25).
What are the key properties of N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide?
N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[(2-methyl-6-phenylpyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 108774911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).