[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate

C20H16ClN3O7S — CID 2496692

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O7S/c21-17-8-6-15(10-18(17)24(27)28)23-19(25)12-31-20(26)11-22-32(29,30)16-7-5-13-3-1-2-4-14(13)9-16/h1-10,22H,11-12H2,(H,23,25)
InChIKeyUXTLLXUIUCWQTE-UHFFFAOYSA-N
MW477.88 g/mol
LogP2.86
Rot. Bonds8

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate (PubChem CID 2496692) has the molecular formula C20H16ClN3O7S and a molecular weight of 477.88 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
PubChem CID2496692
Molecular FormulaC20H16ClN3O7S
Molecular Weight477.88 g/mol
Exact Mass477.04
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClN3O7S/c21-17-8-6-15(10-18(17)24(27)28)23-19(25)12-31-20(26)11-22-32(29,30)16-7-5-13-3-1-2-4-14(13)9-16/h1-10,22H,11-12H2,(H,23,25)
InChIKeyUXTLLXUIUCWQTE-UHFFFAOYSA-N
XLogP2.86
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 18775480
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954284
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 9412029
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 35986124
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035913
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2387589
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 46458891
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate (CID 2496692) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate is O=C(COC(=O)CNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
The InChIKey is UXTLLXUIUCWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O7S/c21-17-8-6-15(10-18(17)24(27)28)23-19(25)12-31-20(26)11-22-32(29,30)16-7-5-13-3-1-2-4-14(13)9-16/h1-10,22H,11-12H2,(H,23,25).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate has a molecular weight of 477.88 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate is sourced from PubChem (CID 2496692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).