[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate

C21H22ClIN2O5S — CID 25039005

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
SMILESCC1CCCN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc2Cl)C1
InChIInChI=1S/C21H22ClIN2O5S/c1-14-3-2-10-25(12-14)20(26)13-30-21(27)18-11-17(8-9-19(18)22)31(28,29)24-16-6-4-15(23)5-7-16/h4-9,11,14,24H,2-3,10,12-13H2,1H3
InChIKeyGGCSUXGQWVRPMJ-UHFFFAOYSA-N
MW576.84 g/mol
LogP4.16
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate (PubChem CID 25039005) has the molecular formula C21H22ClIN2O5S and a molecular weight of 576.84 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
PubChem CID25039005
Molecular FormulaC21H22ClIN2O5S
Molecular Weight576.84 g/mol
Exact Mass576.00
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
SMILESCC1CCCN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc2Cl)C1
InChIInChI=1S/C21H22ClIN2O5S/c1-14-3-2-10-25(12-14)20(26)13-30-21(27)18-11-17(8-9-19(18)22)31(28,29)24-16-6-4-15(23)5-7-16/h4-9,11,14,24H,2-3,10,12-13H2,1H3
InChIKeyGGCSUXGQWVRPMJ-UHFFFAOYSA-N
XLogP4.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate 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-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoate
CID 2346750
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994131
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
CID 25046588
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247767
3,4-dichloro-N-[4-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]phenyl]benzenesulfonamide
CID 86877634
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 23961089
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25042472
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 41305756
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 7902053
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2457121

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate (CID 25039005) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate is CC1CCCN(C(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc2Cl)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
The InChIKey is GGCSUXGQWVRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN2O5S/c1-14-3-2-10-25(12-14)20(26)13-30-21(27)18-11-17(8-9-19(18)22)31(28,29)24-16-6-4-15(23)5-7-16/h4-9,11,14,24H,2-3,10,12-13H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate has a molecular weight of 576.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25039005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).