[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C23H26ClN3O6S — CID 4832314

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H26ClN3O6S/c1-26(15-21(28)25-20-8-4-3-7-19(20)24)22(29)16-33-23(30)17-9-11-18(12-10-17)34(31,32)27-13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,25,28)
InChIKeyFCRTZHDTAFTPFR-UHFFFAOYSA-N
MW508.00 g/mol
LogP2.77
Rot. Bonds8

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 4832314) has the molecular formula C23H26ClN3O6S and a molecular weight of 508.00 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID4832314
Molecular FormulaC23H26ClN3O6S
Molecular Weight508.00 g/mol
Exact Mass507.12
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H26ClN3O6S/c1-26(15-21(28)25-20-8-4-3-7-19(20)24)22(29)16-33-23(30)17-9-11-18(12-10-17)34(31,32)27-13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,25,28)
InChIKeyFCRTZHDTAFTPFR-UHFFFAOYSA-N
XLogP2.77
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969333
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methoxybenzoate
CID 7862045
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 35573931
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 30927505
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 2662604
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4803223
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 27894234
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386888
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 4620320

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 4832314) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FCRTZHDTAFTPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O6S/c1-26(15-21(28)25-20-8-4-3-7-19(20)24)22(29)16-33-23(30)17-9-11-18(12-10-17)34(31,32)27-13-5-2-6-14-27/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,25,28).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 508.00 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4832314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).