[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C23H27ClN2O5S — CID 16533456

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-17-6-8-18(9-7-17)15-25(2)22(27)16-31-23(28)20-14-19(10-11-21(20)24)32(29,30)26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyKZKUIUPGBGJHPX-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.64
Rot. Bonds7

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 16533456) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID16533456
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1
InChIInChI=1S/C23H27ClN2O5S/c1-17-6-8-18(9-7-17)15-25(2)22(27)16-31-23(28)20-14-19(10-11-21(20)24)32(29,30)26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15-16H2,1-2H3
InChIKeyKZKUIUPGBGJHPX-UHFFFAOYSA-N
XLogP3.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-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-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533455
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 46791995
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969454
N-methyl-N-[(4-methylphenyl)methyl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4821510
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2123086
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599269
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 16533456) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(CN(C)C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KZKUIUPGBGJHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-17-6-8-18(9-7-17)15-25(2)22(27)16-31-23(28)20-14-19(10-11-21(20)24)32(29,30)26-12-4-3-5-13-26/h6-11,14H,3-5,12-13,15-16H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 479.00 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16533456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).