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

C20H22ClN3O5S — CID 2980124

IUPACethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C20H22ClN3O5S/c1-2-29-20(26)24-12-10-23(11-13-24)19(25)15-8-9-17(21)18(14-15)30(27,28)22-16-6-4-3-5-7-16/h3-9,14,22H,2,10-13H2,1H3
InChIKeyUWLBKIZDIQWQNF-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.06
Rot. Bonds5

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

ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate (PubChem CID 2980124) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate
PubChem CID2980124
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Nameethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1
InChIInChI=1S/C20H22ClN3O5S/c1-2-29-20(26)24-12-10-23(11-13-24)19(25)15-8-9-17(21)18(14-15)30(27,28)22-16-6-4-3-5-7-16/h3-9,14,22H,2,10-13H2,1H3
InChIKeyUWLBKIZDIQWQNF-UHFFFAOYSA-N
XLogP3.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Dichloro-N-phenyl-5-(1-piperidinylsulfonyl)benzamide
CID 1107106
4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 2485627
n-(3-Acetylphenyl)-4-chloro-3-(4-morpholinylsulfonyl)benzamide
CID 1101763
4-[(3-Chlorophenyl)sulfamoyl]-~{n}-(Phenylmethyl)-~{n}-Propyl-Benzamide
CID 126970809
4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4840418
Ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 5001502
3-(azepan-1-ylsulfonyl)-4-chloro-N-(2-methylphenyl)benzamide
CID 1521223
3-(4-acetylpiperazine-1-carbonyl)-4-chloro-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 4829934
Ethyl 4-[3-[(4-bromophenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 24983114
4-chloro-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 997370
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-(4-morpholinylsulfonyl)benzamide
CID 1022002
Ethyl 4-({4-[(4-chlorobenzyl)(methylsulfonyl)amino]phenyl}carbonyl)piperazine-1-carboxylate
CID 1117134

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate (CID 2980124) is ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1.
What is the InChIKey of ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is UWLBKIZDIQWQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-2-29-20(26)24-12-10-23(11-13-24)19(25)15-8-9-17(21)18(14-15)30(27,28)22-16-6-4-3-5-7-16/h3-9,14,22H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 451.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-chloro-3-(phenylsulfamoyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2980124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).