methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate

C19H14N2O8S2 — CID 26704916

IUPACmethyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H14N2O8S2/c1-28-19(23)17-16(9-10-30-17)20-18(22)12-5-7-14(8-6-12)29-31(26,27)15-4-2-3-13(11-15)21(24)25/h2-11H,1H3,(H,20,22)
InChIKeyDYHQDGYLTUSOAI-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.46
Rot. Bonds7

About methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate (PubChem CID 26704916) has the molecular formula C19H14N2O8S2 and a molecular weight of 462.46 g/mol. Its IUPAC name is methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
PubChem CID26704916
Molecular FormulaC19H14N2O8S2
Molecular Weight462.46 g/mol
Exact Mass462.02
IUPAC Namemethyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H14N2O8S2/c1-28-19(23)17-16(9-10-30-17)20-18(22)12-5-7-14(8-6-12)29-31(26,27)15-4-2-3-13(11-15)21(24)25/h2-11H,1H3,(H,20,22)
InChIKeyDYHQDGYLTUSOAI-UHFFFAOYSA-N
XLogP3.46
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)phenyl] 3-nitrobenzenesulfonate
CID 26070532
[4-[[6-(dimethylamino)-3-pyridinyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55496864
[4-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26800950
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate (CID 26704916) is methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate?
The InChIKey is DYHQDGYLTUSOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O8S2/c1-28-19(23)17-16(9-10-30-17)20-18(22)12-5-7-14(8-6-12)29-31(26,27)15-4-2-3-13(11-15)21(24)25/h2-11H,1H3,(H,20,22).
What are the key properties of methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3-nitrophenyl)sulfonyloxybenzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 26704916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).