[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C21H23IN2O5S — CID 2348151

IUPAC[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23IN2O5S/c1-15-5-6-16(13-19(15)30(27,28)24-11-3-2-4-12-24)21(26)29-14-20(25)23-18-9-7-17(22)8-10-18/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,25)
InChIKeyNRMNAAPODKJKQG-UHFFFAOYSA-N
MW542.40 g/mol
LogP3.57
Rot. Bonds6

About [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2348151) has the molecular formula C21H23IN2O5S and a molecular weight of 542.40 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2348151
Molecular FormulaC21H23IN2O5S
Molecular Weight542.40 g/mol
Exact Mass542.04
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23IN2O5S/c1-15-5-6-16(13-19(15)30(27,28)24-11-3-2-4-12-24)21(26)29-14-20(25)23-18-9-7-17(22)8-10-18/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,25)
InChIKeyNRMNAAPODKJKQG-UHFFFAOYSA-N
XLogP3.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate 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-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 26984401
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8761576
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
[2-(4-ethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 2419203
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 9291086
[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4876007
(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
(2-anilino-2-oxoethyl) 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46648615
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42964549

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2348151) is [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is NRMNAAPODKJKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O5S/c1-15-5-6-16(13-19(15)30(27,28)24-11-3-2-4-12-24)21(26)29-14-20(25)23-18-9-7-17(22)8-10-18/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,25).
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 542.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2348151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).