[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate

C22H15ClN4O7S — CID 3949475

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H15ClN4O7S/c23-19-9-8-18(11-20(19)27(30)31)35(32,33)26-16-6-4-15(5-7-16)22(29)34-13-21(28)25-17-3-1-2-14(10-17)12-24/h1-11,26H,13H2,(H,25,28)
InChIKeyRFTYHGLZGDTDIL-UHFFFAOYSA-N
MW514.90 g/mol
LogP3.72
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate

[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 3949475) has the molecular formula C22H15ClN4O7S and a molecular weight of 514.90 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
PubChem CID3949475
Molecular FormulaC22H15ClN4O7S
Molecular Weight514.90 g/mol
Exact Mass514.03
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1
InChIInChI=1S/C22H15ClN4O7S/c23-19-9-8-18(11-20(19)27(30)31)35(32,33)26-16-6-4-15(5-7-16)22(29)34-13-21(28)25-17-3-1-2-14(10-17)12-24/h1-11,26H,13H2,(H,25,28)
InChIKeyRFTYHGLZGDTDIL-UHFFFAOYSA-N
XLogP3.72
TPSA168.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
2-(4-chloro-3-nitroanilino)-N-(3-cyanophenyl)acetamide
CID 4849504
[2-(3-methoxyanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622198
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314449
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2684862
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193525
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764899
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
2-(4-chloro-2-nitrophenoxy)-N-(3-cyanophenyl)acetamide
CID 7991024

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate (CID 3949475) is [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate is N#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is RFTYHGLZGDTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O7S/c23-19-9-8-18(11-20(19)27(30)31)35(32,33)26-16-6-4-15(5-7-16)22(29)34-13-21(28)25-17-3-1-2-14(10-17)12-24/h1-11,26H,13H2,(H,25,28).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 514.90 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3949475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).