ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

C22H27N3O5S — CID 35743469

IUPACethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)25-12-10-24(11-13-25)21(26)18-9-8-17(3)20(15-18)31(28,29)23-19-7-5-6-16(2)14-19/h5-9,14-15,23H,4,10-13H2,1-3H3
InChIKeyXNAHLDYMEVJJPK-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.02
Rot. Bonds5

About ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 35743469) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID35743469
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nameethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1
InChIInChI=1S/C22H27N3O5S/c1-4-30-22(27)25-12-10-24(11-13-25)21(26)18-9-8-17(3)20(15-18)31(28,29)23-19-7-5-6-16(2)14-19/h5-9,14-15,23H,4,10-13H2,1-3H3
InChIKeyXNAHLDYMEVJJPK-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

2-methyl-N-(3-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 2236821
5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 2982299
2-methyl-N-(3-methylphenyl)-5-(3-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119578072
2-chloro-N-(3-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 2986770
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
2-methyl-N-phenyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 3330088
ethyl 4-[3-(dimethylsulfamoyl)-4-methylbenzoyl]piperazine-1-carboxylate
CID 110295888
2,5-dimethyl-N-[3-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 30684576
N-(3-chlorophenyl)-2-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 9314553
5-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-2-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 112803139
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 27555483
5-[(2,5-dimethylphenyl)sulfonylamino]-2-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 46291611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 35743469) is ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1.
What is the InChIKey of ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is XNAHLDYMEVJJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-4-30-22(27)25-12-10-24(11-13-25)21(26)18-9-8-17(3)20(15-18)31(28,29)23-19-7-5-6-16(2)14-19/h5-9,14-15,23H,4,10-13H2,1-3H3.
What are the key properties of ethyl 4-[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-methyl-3-[(3-methylphenyl)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-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 35743469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).