ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

C22H27N3O5S — CID 43002330

IUPACethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)25-14-12-24(13-15-25)21(26)18-8-10-19(11-9-18)31(28,29)23-20-7-5-6-16(2)17(20)3/h5-11,23H,4,12-15H2,1-3H3
InChIKeyOWYQCGLFJVUQBG-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.02
Rot. Bonds5

About ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 43002330) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID43002330
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)25-14-12-24(13-15-25)21(26)18-8-10-19(11-9-18)31(28,29)23-20-7-5-6-16(2)17(20)3/h5-11,23H,4,12-15H2,1-3H3
InChIKeyOWYQCGLFJVUQBG-UHFFFAOYSA-N
XLogP3.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 49064443
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 25331350
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide;hydrochloride
CID 120657556
ethyl 4-[2-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 17311460
4-(4-aminopiperidine-1-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 119376026
ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109174269
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 43002330) is ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is OWYQCGLFJVUQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-4-30-22(27)25-14-12-24(13-15-25)21(26)18-8-10-19(11-9-18)31(28,29)23-20-7-5-6-16(2)17(20)3/h5-11,23H,4,12-15H2,1-3H3.
What are the key properties of ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 43002330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).