benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate

C24H24N2O9S — CID 139746699

IUPACbenzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(O)C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H24N2O9S/c1-33-20-13-8-17(14-21(20)34-2)23(27)22(24(28)35-15-16-6-4-3-5-7-16)25-36(31,32)19-11-9-18(10-12-19)26(29)30/h3-14,22-23,25,27H,15H2,1-2H3
InChIKeyDNRMCBWYIGIJMA-UHFFFAOYSA-N
MW516.53 g/mol
LogP2.74
Rot. Bonds11

About benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate

benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate (PubChem CID 139746699) has the molecular formula C24H24N2O9S and a molecular weight of 516.53 g/mol. Its IUPAC name is benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
PubChem CID139746699
Molecular FormulaC24H24N2O9S
Molecular Weight516.53 g/mol
Exact Mass516.12
IUPAC Namebenzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(O)C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C24H24N2O9S/c1-33-20-13-8-17(14-21(20)34-2)23(27)22(24(28)35-15-16-6-4-3-5-7-16)25-36(31,32)19-11-9-18(10-12-19)26(29)30/h3-14,22-23,25,27H,15H2,1-2H3
InChIKeyDNRMCBWYIGIJMA-UHFFFAOYSA-N
XLogP2.74
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate 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

ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide
CID 102189950
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
methyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 73319978
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
2-(3,4-dimethoxyphenyl)-N'-(4-nitrophenyl)sulfonylacetohydrazide
CID 1009767
(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41169931
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 102463393
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
(2R)-2-(benzenesulfonamido)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645937

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate (CID 139746699) is benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate is COc1ccc(C(O)C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is DNRMCBWYIGIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O9S/c1-33-20-13-8-17(14-21(20)34-2)23(27)22(24(28)35-15-16-6-4-3-5-7-16)25-36(31,32)19-11-9-18(10-12-19)26(29)30/h3-14,22-23,25,27H,15H2,1-2H3.
What are the key properties of benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate?
benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 516.53 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 139746699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).