ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate

C22H26ClN3O5S — CID 1117134

IUPACethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H26ClN3O5S/c1-3-31-22(28)25-14-12-24(13-15-25)21(27)18-6-10-20(11-7-18)26(32(2,29)30)16-17-4-8-19(23)9-5-17/h4-11H,3,12-16H2,1-2H3
InChIKeyVHLANXSSOZSTMP-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.22
Rot. Bonds6

About ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 1117134) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate
PubChem CID1117134
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Nameethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H26ClN3O5S/c1-3-31-22(28)25-14-12-24(13-15-25)21(27)18-6-10-20(11-7-18)26(32(2,29)30)16-17-4-8-19(23)9-5-17/h4-11H,3,12-16H2,1-2H3
InChIKeyVHLANXSSOZSTMP-UHFFFAOYSA-N
XLogP3.22
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-[4-(3-Chlorobenzoyl)piperazin-1-Yl]phenyl}ethanone
CID 8866783
N-(2-chlorobenzyl)-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]methanesulfonamide
CID 3492355
N-[4-(3-Chloro-phenyl)-piperazin-2-ylmethyl]-4-methanesulfonylamino-benzamide
CID 14998858
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
N-[[2-chloro-4-(methanesulfonamido)phenyl]methyl]-4-(dimethylamino)benzamide
CID 146649767
N-(4-Chloro-benzyl)-N-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-methanesulfonamide
CID 651717
Ethyl 4-(4-{[3,4-dimethyl(methylsulfonyl)anilino]methyl}benzoyl)piperazine-1-carboxylate
CID 1000754
N-(2-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}phenyl)-N-methylmethanesulfonamide
CID 1019162
4-{4-[Methanesulfonyl-(4-methyl-benzyl)-amino]-benzoyl}-piperazine-1-carboxylic acid ethyl ester
CID 1076460
N-benzyl-N-[4-(4-morpholinylcarbonyl)phenyl]methanesulfonamide
CID 1106269
N-{4-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}methanesulfonamide
CID 1252563
4-chloro-N-[2-(4-methylsulfonyl-1-piperazinyl)phenyl]benzamide
CID 1254419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate (CID 1117134) is ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is VHLANXSSOZSTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-3-31-22(28)25-14-12-24(13-15-25)21(27)18-6-10-20(11-7-18)26(32(2,29)30)16-17-4-8-19(23)9-5-17/h4-11H,3,12-16H2,1-2H3.
What are the key properties of ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 479.99 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1117134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).