ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate

C24H31N3O5S — CID 1000754

IUPACethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31N3O5S/c1-5-32-24(29)26-14-12-25(13-15-26)23(28)21-9-7-20(8-10-21)17-27(33(4,30)31)22-11-6-18(2)19(3)16-22/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyPMPMMHSGHAMGGU-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.18
Rot. Bonds6

About ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 1000754) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate
PubChem CID1000754
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H31N3O5S/c1-5-32-24(29)26-14-12-25(13-15-26)23(28)21-9-7-20(8-10-21)17-27(33(4,30)31)22-11-6-18(2)19(3)16-22/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyPMPMMHSGHAMGGU-UHFFFAOYSA-N
XLogP3.18
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-benzylsulfonylpiperazine-1-carbonyl)phenyl]acetamide
CID 8900561
Ethyl 4-{2-[methyl(methylsulfonyl)amino]benzoyl}-1-piperazinecarboxylate
CID 2212317
US10023592, Example 33
CID 118021773
N-(3-acetylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 962014
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-cyclohexyl-4-{[(3,4-dimethylphenyl)(methylsulfonyl)amino]methyl}benzamide
CID 1107886
Ethyl 4-({4-[(4-chlorobenzyl)(methylsulfonyl)amino]phenyl}carbonyl)piperazine-1-carboxylate
CID 1117134
ethyl 4-[N-(3,4-dimethylphenyl)-N-(phenylsulfonyl)glycyl]piperazine-1-carboxylate
CID 1148700
N-benzyl-N-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]methanesulfonamide
CID 1202317
N-{4-[(4-phenyl-1-piperazinyl)carbonyl]phenyl}methanesulfonamide
CID 1252563
N-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-N-(2-methylbenzyl)methanesulfonamide
CID 1306466

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate (CID 1000754) is ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is PMPMMHSGHAMGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-5-32-24(29)26-14-12-25(13-15-26)23(28)21-9-7-20(8-10-21)17-27(33(4,30)31)22-11-6-18(2)19(3)16-22/h6-11,16H,5,12-15,17H2,1-4H3.
What are the key properties of ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1000754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).