[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

C20H14N4O7S2 — CID 4186820

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C20H14N4O7S2/c21-11-14-10-16(24(27)28)7-8-17(14)22-18(25)12-31-20(26)13-3-5-15(6-4-13)23-33(29,30)19-2-1-9-32-19/h1-10,23H,12H2,(H,22,25)
InChIKeyDCSBTFDDPPRJRP-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.12
Rot. Bonds8

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 4186820) has the molecular formula C20H14N4O7S2 and a molecular weight of 486.49 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID4186820
Molecular FormulaC20H14N4O7S2
Molecular Weight486.49 g/mol
Exact Mass486.03
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C20H14N4O7S2/c21-11-14-10-16(24(27)28)7-8-17(14)22-18(25)12-31-20(26)13-3-5-15(6-4-13)23-33(29,30)19-2-1-9-32-19/h1-10,23H,12H2,(H,22,25)
InChIKeyDCSBTFDDPPRJRP-UHFFFAOYSA-N
XLogP3.12
TPSA168.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7889746
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3973412
(3-nitrophenyl)methyl 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4309951
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698532
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2090482
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725827
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172030
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate (CID 4186820) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is DCSBTFDDPPRJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O7S2/c21-11-14-10-16(24(27)28)7-8-17(14)22-18(25)12-31-20(26)13-3-5-15(6-4-13)23-33(29,30)19-2-1-9-32-19/h1-10,23H,12H2,(H,22,25).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 486.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 4186820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).