methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate

C34H30N2O6S — CID 23157560

IUPACmethyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)ccc4ccccc34)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H30N2O6S/c1-24-14-18-27-9-3-4-11-30(27)34(24)28-10-7-8-26(22-28)23-35(29-19-15-25(16-20-29)17-21-33(37)42-2)43(40,41)32-13-6-5-12-31(32)36(38)39/h3-16,18-20,22H,17,21,23H2,1-2H3
InChIKeyXKMYHVUPYIFMOD-UHFFFAOYSA-N
MW594.69 g/mol
LogP7.22
Rot. Bonds10

About methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate

methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate (PubChem CID 23157560) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
PubChem CID23157560
Molecular FormulaC34H30N2O6S
Molecular Weight594.69 g/mol
Exact Mass594.18
IUPAC Namemethyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)ccc4ccccc34)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C34H30N2O6S/c1-24-14-18-27-9-3-4-11-30(27)34(24)28-10-7-8-26(22-28)23-35(29-19-15-25(16-20-29)17-21-33(37)42-2)43(40,41)32-13-6-5-12-31(32)36(38)39/h3-16,18-20,22H,17,21,23H2,1-2H3
InChIKeyXKMYHVUPYIFMOD-UHFFFAOYSA-N
XLogP7.22
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]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 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
CID 59434118
tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
CID 91237049
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
CID 23157541
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889940
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
methyl 3-[4-[(2-nitrophenyl)sulfanyl-[[4-[(2-phenylindol-1-yl)methyl]phenyl]methyl]amino]phenyl]propanoate
CID 89043685

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate (CID 23157560) is methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate is COC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)ccc4ccccc34)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The InChIKey is XKMYHVUPYIFMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-24-14-18-27-9-3-4-11-30(27)34(24)28-10-7-8-26(22-28)23-35(29-19-15-25(16-20-29)17-21-33(37)42-2)43(40,41)32-13-6-5-12-31(32)36(38)39/h3-16,18-20,22H,17,21,23H2,1-2H3.
What are the key properties of methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate has a molecular weight of 594.69 g/mol, XLogP of 7.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 23157560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).