methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate

C12H10N2O6S2 — CID 5170432

IUPACmethyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O6S2/c1-20-12(15)11-8(6-7-21-11)13-22(18,19)10-5-3-2-4-9(10)14(16)17/h2-7,13H,1H3
InChIKeyKPNSIWSSXDRAPW-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.24
Rot. Bonds5

About methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate

methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate (PubChem CID 5170432) has the molecular formula C12H10N2O6S2 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
PubChem CID5170432
Molecular FormulaC12H10N2O6S2
Molecular Weight342.35 g/mol
Exact Mass342.00
IUPAC Namemethyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N2O6S2/c1-20-12(15)11-8(6-7-21-11)13-22(18,19)10-5-3-2-4-9(10)14(16)17/h2-7,13H,1H3
InChIKeyKPNSIWSSXDRAPW-UHFFFAOYSA-N
XLogP2.24
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.24
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

3-((3-Nitrophenyl)sulfamoyl)-2-thiophenecarboxylic acid
CID 657105
Methyl 3-(2,4-difluorophenylsulfonamido)thiophene-2-carboxylate
CID 2807719
Methyl 3-[(phenylsulfonyl)amino]thiophene-2-carboxylate
CID 4430392
Methyl 2-methyl-4-[(phenylsulfonyl)amino]thiophene-3-carboxylate
CID 2808348
Methyl 3-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 168281865
Methyl 3-[(2,4-difluorophenyl)sulfamoyl]thiophene-2-carboxylate
CID 4626673
Methyl 3-{[4-(aminosulfonyl)anilino]sulfonyl}thiophene-2-carboxylate
CID 2809908
Methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 172437658
Methyl 3-(phenylsulfamoyl)thiophene-2-carboxylate
CID 3726134
Methyl 3-[(4-fluorophenyl)sulfamoyl]thiophene-2-carboxylate
CID 2807813
Methyl 3-(4-fluorophenylsulfonamido)thiophene-2-carboxylate
CID 2808149
Methyl 3-{[(3,4-difluorophenyl)sulfonyl]amino}thiophene-2-carboxylate
CID 6466916

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate (CID 5170432) is methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
The InChIKey is KPNSIWSSXDRAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S2/c1-20-12(15)11-8(6-7-21-11)13-22(18,19)10-5-3-2-4-9(10)14(16)17/h2-7,13H,1H3.
What are the key properties of methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate?
methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-nitrophenyl)sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 5170432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).