[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C22H26N2O7S — CID 4856785

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H26N2O7S/c1-29-17-8-11-20(30-2)19(14-17)23-21(25)15-31-22(26)16-6-9-18(10-7-16)32(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25)
InChIKeyLBFQSYIBZWXXHD-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.67
Rot. Bonds8

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 4856785) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID4856785
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C22H26N2O7S/c1-29-17-8-11-20(30-2)19(14-17)23-21(25)15-31-22(26)16-6-9-18(10-7-16)32(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25)
InChIKeyLBFQSYIBZWXXHD-UHFFFAOYSA-N
XLogP2.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522329
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2715766
N-(2,5-dimethoxyphenyl)-2-(4-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 9083617
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 5099345
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2361630
N-(2-methoxy-5-methylphenyl)-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1084118
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 4856785) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is LBFQSYIBZWXXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-29-17-8-11-20(30-2)19(14-17)23-21(25)15-31-22(26)16-6-9-18(10-7-16)32(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 462.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4856785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).