methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate

C11H15N3O6S — CID 62004488

IUPACmethyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O6S/c1-13(6-5-11(15)20-2)9-4-3-8(21(12,18)19)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3,(H2,12,18,19)
InChIKeyYPHDUSIHEWSVMB-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.24
Rot. Bonds6

About methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate

methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate (PubChem CID 62004488) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
PubChem CID62004488
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Namemethyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O6S/c1-13(6-5-11(15)20-2)9-4-3-8(21(12,18)19)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3,(H2,12,18,19)
InChIKeyYPHDUSIHEWSVMB-UHFFFAOYSA-N
XLogP0.24
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.24
H-Bond Donors ≤ 51
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

methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
CID 122059502
ethyl 3-(4-carbamoyl-N-methyl-2-nitroanilino)propanoate
CID 62007159
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
4-[(4-chloro-3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 133431124
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate?
The IUPAC name of methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate (CID 62004488) is methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate.
What is the SMILES notation for methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate?
The canonical SMILES for methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate is COC(=O)CCN(C)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate?
The InChIKey is YPHDUSIHEWSVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-13(6-5-11(15)20-2)9-4-3-8(21(12,18)19)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3,(H2,12,18,19).
What are the key properties of methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate?
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate has a molecular weight of 317.32 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate is sourced from PubChem (CID 62004488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).