benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate

C24H25NO6S — CID 154721312

IUPACbenzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H25NO6S/c1-17-9-12-20(13-10-17)32(27,28)25-23(19-11-14-21(29-2)22(15-19)30-3)24(26)31-16-18-7-5-4-6-8-18/h4-15,23,25H,16H2,1-3H3/t23-/m0/s1
InChIKeyNFXAIUGGFLRYRV-QHCPKHFHSA-N
MW455.53 g/mol
LogP3.78
Rot. Bonds9

About benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate

benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 154721312) has the molecular formula C24H25NO6S and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID154721312
Molecular FormulaC24H25NO6S
Molecular Weight455.53 g/mol
Exact Mass455.14
IUPAC Namebenzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCOc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H25NO6S/c1-17-9-12-20(13-10-17)32(27,28)25-23(19-11-14-21(29-2)22(15-19)30-3)24(26)31-16-18-7-5-4-6-8-18/h4-15,23,25H,16H2,1-3H3/t23-/m0/s1
InChIKeyNFXAIUGGFLRYRV-QHCPKHFHSA-N
XLogP3.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate (CID 154721312) is benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate is COc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is NFXAIUGGFLRYRV-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25NO6S/c1-17-9-12-20(13-10-17)32(27,28)25-23(19-11-14-21(29-2)22(15-19)30-3)24(26)31-16-18-7-5-4-6-8-18/h4-15,23,25H,16H2,1-3H3/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate?
benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 455.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 154721312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).