methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate

C19H16N2O6S — CID 50894140

IUPACmethyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1cccc2ccccc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O6S/c1-27-19(22)13-20(18-11-4-7-14-6-2-3-10-17(14)18)28(25,26)16-9-5-8-15(12-16)21(23)24/h2-12H,13H2,1H3
InChIKeyKKVNHKPURICADS-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate

methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate (PubChem CID 50894140) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
PubChem CID50894140
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Namemethyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(c1cccc2ccccc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N2O6S/c1-27-19(22)13-20(18-11-4-7-14-6-2-3-10-17(14)18)28(25,26)16-9-5-8-15(12-16)21(23)24/h2-12H,13H2,1H3
InChIKeyKKVNHKPURICADS-UHFFFAOYSA-N
XLogP3.12
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.12
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'}

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Related Compounds

methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
methyl 2-(2-methyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530154
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641

Frequently Asked Questions

What is the IUPAC name of methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate (CID 50894140) is methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate is COC(=O)CN(c1cccc2ccccc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is KKVNHKPURICADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-27-19(22)13-20(18-11-4-7-14-6-2-3-10-17(14)18)28(25,26)16-9-5-8-15(12-16)21(23)24/h2-12H,13H2,1H3.
What are the key properties of methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate?
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 400.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 50894140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).