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

C21H25N3O5S — CID 2966874

IUPACethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C21H25N3O5S/c1-3-29-21(26)24-13-11-23(12-14-24)20(25)17-10-9-16(2)19(15-17)30(27,28)22-18-7-5-4-6-8-18/h4-10,15,22H,3,11-14H2,1-2H3
InChIKeyWQNDIRUMUDOFHT-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.71
Rot. Bonds5

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

ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate (PubChem CID 2966874) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate
PubChem CID2966874
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C21H25N3O5S/c1-3-29-21(26)24-13-11-23(12-14-24)20(25)17-10-9-16(2)19(15-17)30(27,28)22-18-7-5-4-6-8-18/h4-10,15,22H,3,11-14H2,1-2H3
InChIKeyWQNDIRUMUDOFHT-UHFFFAOYSA-N
XLogP2.71
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide
CID 137796294
N-(4-methylphenyl)-3-(piperidin-1-ylcarbonyl)benzenesulfonamide
CID 2361079
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
2,5-dimethyl-N-[4-(4-morpholinylcarbonyl)benzyl]benzenesulfonamide
CID 984387
N-benzyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2315073
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2438347
Ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 5001502
4-methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 6461347
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16318701
4-methyl-N-phenyl-3-(phenylsulfamoyl)benzamide
CID 1246311
3-(diethylsulfamoyl)-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 3240611
4-Methyl-N-phenyl-3-(piperidine-1-sulfonyl)-benzamide
CID 1144102

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate (CID 2966874) is ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is WQNDIRUMUDOFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-29-21(26)24-13-11-23(12-14-24)20(25)17-10-9-16(2)19(15-17)30(27,28)22-18-7-5-4-6-8-18/h4-10,15,22H,3,11-14H2,1-2H3.
What are the key properties of ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-methyl-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 2.71, 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-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2966874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).