ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate

C20H31N3O5S — CID 9367695

IUPACethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C20H31N3O5S/c1-7-28-20(25)21-18(24)12-22-8-10-23(11-9-22)29(26,27)19-16(5)14(3)13(2)15(4)17(19)6/h7-12H2,1-6H3,(H,21,24,25)
InChIKeyZSDDHSIMWHYYEG-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.81
Rot. Bonds5

About ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate

ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate (PubChem CID 9367695) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
PubChem CID9367695
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1
InChIInChI=1S/C20H31N3O5S/c1-7-28-20(25)21-18(24)12-22-8-10-23(11-9-22)29(26,27)19-16(5)14(3)13(2)15(4)17(19)6/h7-12H2,1-6H3,(H,21,24,25)
InChIKeyZSDDHSIMWHYYEG-UHFFFAOYSA-N
XLogP1.81
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 30172111
ethyl N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 8758031
2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 32711265
N-tert-butyl-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 8843449
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857
N-[(2R)-butan-2-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747785
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
N-(prop-2-enylcarbamoyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27181136
ethyl N-[2-(3-methylpiperazin-1-yl)acetyl]carbamate
CID 65450366
N-(2-methylpropyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747802
1-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]imidazolidin-2-one
CID 9367747
N-(2,6-dimethylphenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 27181214

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate (CID 9367695) is ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate is CCOC(=O)NC(=O)CN1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1.
What is the InChIKey of ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate?
The InChIKey is ZSDDHSIMWHYYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-7-28-20(25)21-18(24)12-22-8-10-23(11-9-22)29(26,27)19-16(5)14(3)13(2)15(4)17(19)6/h7-12H2,1-6H3,(H,21,24,25).
What are the key properties of ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate?
ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate has a molecular weight of 425.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate is sourced from PubChem (CID 9367695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).