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

C20H22BrN3O5S — CID 24983114

IUPACethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1
InChIInChI=1S/C20H22BrN3O5S/c1-2-29-20(26)24-12-10-23(11-13-24)19(25)15-4-3-5-18(14-15)30(27,28)22-17-8-6-16(21)7-9-17/h3-9,14,22H,2,10-13H2,1H3
InChIKeyVSHGEFWYDIWSHU-UHFFFAOYSA-N
MW496.38 g/mol
LogP3.16
Rot. Bonds5

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

ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 24983114) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID24983114
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Nameethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1
InChIInChI=1S/C20H22BrN3O5S/c1-2-29-20(26)24-12-10-23(11-13-24)19(25)15-4-3-5-18(14-15)30(27,28)22-17-8-6-16(21)7-9-17/h3-9,14,22H,2,10-13H2,1H3
InChIKeyVSHGEFWYDIWSHU-UHFFFAOYSA-N
XLogP3.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-3-(piperidin-1-ylcarbonyl)benzenesulfonamide
CID 2361079
Ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 5001502
N-(2-bromo-5-methylphenyl)-3-(3-oxopiperazine-1-carbonyl)benzenesulfonamide
CID 16292738
3-(azetidine-1-carbonyl)-N-(4-bromophenyl)benzene-1-sulfonamide
CID 24816976
4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1039736
N-(4-Bromophenyl)-4-methyl-3-(morpholine-4-sulfonyl)benzamide
CID 1119024
N-(4-bromophenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108581
3-[(4-bromophenyl)sulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 25163735
4-bromo-N-phenyl-3-piperidin-1-ylsulfonylbenzamide
CID 1110928
3-(4-acetylpiperazine-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 2382010
Ethyl 4-[3-(anilinosulfonyl)-4-methylbenzoyl]-1-piperazinecarboxylate
CID 2966874
Ethyl 4-[3-(anilinosulfonyl)-4-chlorobenzoyl]-1-piperazinecarboxylate
CID 2980124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 24983114) is ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is VSHGEFWYDIWSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-2-29-20(26)24-12-10-23(11-13-24)19(25)15-4-3-5-18(14-15)30(27,28)22-17-8-6-16(21)7-9-17/h3-9,14,22H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 496.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24983114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).