[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate

C14H12ClN3O8S — CID 55644143

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(S(N)(=O)=O)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12ClN3O8S/c1-7(25-14(20)11-4-5-12(26-11)27(16,23)24)13(19)17-10-3-2-8(18(21)22)6-9(10)15/h2-7H,1H3,(H,17,19)(H2,16,23,24)
InChIKeySWALOFBAOUKOHM-UHFFFAOYSA-N
MW417.78 g/mol
LogP1.67
Rot. Bonds6

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate (PubChem CID 55644143) has the molecular formula C14H12ClN3O8S and a molecular weight of 417.78 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
PubChem CID55644143
Molecular FormulaC14H12ClN3O8S
Molecular Weight417.78 g/mol
Exact Mass417.00
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
SMILESCC(OC(=O)c1ccc(S(N)(=O)=O)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12ClN3O8S/c1-7(25-14(20)11-4-5-12(26-11)27(16,23)24)13(19)17-10-3-2-8(18(21)22)6-9(10)15/h2-7H,1H3,(H,17,19)(H2,16,23,24)
InChIKeySWALOFBAOUKOHM-UHFFFAOYSA-N
XLogP1.67
TPSA171.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 51.67
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

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 46426066
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506878
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 46627218
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 42963152
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ylmethyl)benzoate
CID 32975939

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate (CID 55644143) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate is CC(OC(=O)c1ccc(S(N)(=O)=O)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
The InChIKey is SWALOFBAOUKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O8S/c1-7(25-14(20)11-4-5-12(26-11)27(16,23)24)13(19)17-10-3-2-8(18(21)22)6-9(10)15/h2-7H,1H3,(H,17,19)(H2,16,23,24).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate has a molecular weight of 417.78 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate is sourced from PubChem (CID 55644143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).