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

C23H29N3O5S — CID 1076460

IUPACethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-4-31-23(28)25-15-13-24(14-16-25)22(27)20-9-11-21(12-10-20)26(32(3,29)30)17-19-7-5-18(2)6-8-19/h5-12H,4,13-17H2,1-3H3
InChIKeyKETRLVRPSILBRZ-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.88
Rot. Bonds6

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

ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 1076460) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate
PubChem CID1076460
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nameethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-4-31-23(28)25-15-13-24(14-16-25)22(27)20-9-11-21(12-10-20)26(32(3,29)30)17-19-7-5-18(2)6-8-19/h5-12H,4,13-17H2,1-3H3
InChIKeyKETRLVRPSILBRZ-UHFFFAOYSA-N
XLogP2.88
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-N-[4-(piperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1041096
N-Allyl-4-(benzyl-methanesulfonyl-amino)-benzamide
CID 2260550
Ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 5001502
4-(4-Butyryl-2-fluoro-phenyl)-piperazine-1-carboxylic acid ethyl ester
CID 629485
4-((Methylsulfonyl)amino)-N-((4-phenylpiperazin-2-yl)methyl)benzamide
CID 131847
N-benzyl-N-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}methanesulfonamide
CID 1233877
1-[4-(4-Benzoylpiperazin-1-yl)phenyl]ethanone
CID 1245188
Ethyl 4-{2-[methyl(methylsulfonyl)amino]benzoyl}-1-piperazinecarboxylate
CID 2212317
(4-Methylphenyl)(4-phenylpiperazin-1-yl)methanone
CID 749125
N-(4-Chloro-benzyl)-N-[4-(4-methyl-piperazine-1-carbonyl)-phenyl]-methanesulfonamide
CID 651717
4-[benzyl(methylsulfonyl)amino]-N-methylbenzamide
CID 875239
N-methyl-N-[4-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 893675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate (CID 1076460) is ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is KETRLVRPSILBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-31-23(28)25-15-13-24(14-16-25)22(27)20-9-11-21(12-10-20)26(32(3,29)30)17-19-7-5-18(2)6-8-19/h5-12H,4,13-17H2,1-3H3.
What are the key properties of ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 2.88, 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-methylphenyl)methyl-methylsulfonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1076460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).