ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate

C17H17N3O7S — CID 46809534

IUPACethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O7S/c1-3-27-17(22)12-6-11(7-14(8-12)20(23)24)16(21)19-13-5-4-10(2)15(9-13)28(18,25)26/h4-9H,3H2,1-2H3,(H,19,21)(H2,18,25,26)
InChIKeyICYHYFAYNILWHZ-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.98
Rot. Bonds6

About ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate (PubChem CID 46809534) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
PubChem CID46809534
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Nameethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O7S/c1-3-27-17(22)12-6-11(7-14(8-12)20(23)24)16(21)19-13-5-4-10(2)15(9-13)28(18,25)26/h4-9H,3H2,1-2H3,(H,19,21)(H2,18,25,26)
InChIKeyICYHYFAYNILWHZ-UHFFFAOYSA-N
XLogP1.98
TPSA158.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.98
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

ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate
CID 26174256
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
CID 36722501
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 55878140
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate (CID 46809534) is ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate?
The InChIKey is ICYHYFAYNILWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-3-27-17(22)12-6-11(7-14(8-12)20(23)24)16(21)19-13-5-4-10(2)15(9-13)28(18,25)26/h4-9H,3H2,1-2H3,(H,19,21)(H2,18,25,26).
What are the key properties of ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate has a molecular weight of 407.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46809534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).