[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

C18H18ClN3O7S — CID 41035913

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O7S/c1-12-5-6-14(10-16(12)22(25)26)21-17(23)11-29-18(24)7-8-20-30(27,28)15-4-2-3-13(19)9-15/h2-6,9-10,20H,7-8,11H2,1H3,(H,21,23)
InChIKeyLWBITHHOUOVMBV-UHFFFAOYSA-N
MW455.88 g/mol
LogP2.41
Rot. Bonds9

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 41035913) has the molecular formula C18H18ClN3O7S and a molecular weight of 455.88 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID41035913
Molecular FormulaC18H18ClN3O7S
Molecular Weight455.88 g/mol
Exact Mass455.06
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O7S/c1-12-5-6-14(10-16(12)22(25)26)21-17(23)11-29-18(24)7-8-20-30(27,28)15-4-2-3-13(19)9-15/h2-6,9-10,20H,7-8,11H2,1H3,(H,21,23)
InChIKeyLWBITHHOUOVMBV-UHFFFAOYSA-N
XLogP2.41
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.41
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-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035867
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 8574931
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)acetate
CID 46458891
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505075
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2496692
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2086829
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4841721
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602588
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 41035913) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is LWBITHHOUOVMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O7S/c1-12-5-6-14(10-16(12)22(25)26)21-17(23)11-29-18(24)7-8-20-30(27,28)15-4-2-3-13(19)9-15/h2-6,9-10,20H,7-8,11H2,1H3,(H,21,23).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 455.88 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 41035913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).