ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

C20H31N3O5S — CID 2950527

IUPACethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-4-28-20(25)23-13-11-22(12-14-23)19(24)10-7-17-5-8-18(9-6-17)29(26,27)21-15-16(2)3/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3
InChIKeySQPGBUNYWNCTFJ-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.85
Rot. Bonds8

About ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate

ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (PubChem CID 2950527) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
PubChem CID2950527
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Nameethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O5S/c1-4-28-20(25)23-13-11-22(12-14-23)19(24)10-7-17-5-8-18(9-6-17)29(26,27)21-15-16(2)3/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3
InChIKeySQPGBUNYWNCTFJ-UHFFFAOYSA-N
XLogP1.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate 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

3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 670778
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274001
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168289508
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
N-cyclohexyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1210859
3-{4-[(isobutylamino)sulfonyl]phenyl}-N-(2-phenylethyl)propanamide
CID 1289346
1-(4-methylphenyl)sulfonyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-4-carboxamide
CID 2450240
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-phenylacetamide
CID 2569005
N-ethyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 2971751
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
4-Methyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-benzenesulfonamide
CID 751041
Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate (CID 2950527) is ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
The InChIKey is SQPGBUNYWNCTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-4-28-20(25)23-13-11-22(12-14-23)19(24)10-7-17-5-8-18(9-6-17)29(26,27)21-15-16(2)3/h5-6,8-9,16,21H,4,7,10-15H2,1-3H3.
What are the key properties of ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate has a molecular weight of 425.55 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(2-methylpropylsulfamoyl)phenyl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2950527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).