ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate

C20H21N3O4S — CID 169372608

IUPACethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)[nH]c1C
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)18-14(3)21-19(22-18)16-7-5-6-8-17(16)23-28(25,26)15-11-9-13(2)10-12-15/h5-12,23H,4H2,1-3H3,(H,21,22)
InChIKeyNBMVVSVMRCGFRQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.67
Rot. Bonds6

About ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate

ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate (PubChem CID 169372608) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate
PubChem CID169372608
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)[nH]c1C
InChIInChI=1S/C20H21N3O4S/c1-4-27-20(24)18-14(3)21-19(22-18)16-7-5-6-8-17(16)23-28(25,26)15-11-9-13(2)10-12-15/h5-12,23H,4H2,1-3H3,(H,21,22)
InChIKeyNBMVVSVMRCGFRQ-UHFFFAOYSA-N
XLogP3.67
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-hydroxy-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434247
ethyl 2-(2-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445075
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
methyl 2-(2-ethylphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 64693085
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
ethyl 2-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 168557913
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
4-acetyl-N-[2-(1H-benzimidazol-2-yl)phenyl]benzenesulfonamide
CID 59191080
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-butoxybenzenesulfonamide
CID 3797349

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate (CID 169372608) is ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)[nH]c1C.
What is the InChIKey of ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate?
The InChIKey is NBMVVSVMRCGFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-20(24)18-14(3)21-19(22-18)16-7-5-6-8-17(16)23-28(25,26)15-11-9-13(2)10-12-15/h5-12,23H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate?
ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-[(4-methylphenyl)sulfonylamino]phenyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 169372608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).