[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate

C21H18ClN3O8S — CID 3882202

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C21H18ClN3O8S/c1-13(20(26)23-12-17-3-2-10-32-17)33-21(27)14-4-6-15(7-5-14)24-34(30,31)19-11-16(25(28)29)8-9-18(19)22/h2-11,13,24H,12H2,1H3,(H,23,26)
InChIKeyRWHAWEWBFFUHKX-UHFFFAOYSA-N
MW507.91 g/mol
LogP3.50
Rot. Bonds9

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 3882202) has the molecular formula C21H18ClN3O8S and a molecular weight of 507.91 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID3882202
Molecular FormulaC21H18ClN3O8S
Molecular Weight507.91 g/mol
Exact Mass507.05
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C21H18ClN3O8S/c1-13(20(26)23-12-17-3-2-10-32-17)33-21(27)14-4-6-15(7-5-14)24-34(30,31)19-11-16(25(28)29)8-9-18(19)22/h2-11,13,24H,12H2,1H3,(H,23,26)
InChIKeyRWHAWEWBFFUHKX-UHFFFAOYSA-N
XLogP3.50
TPSA157.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.91
LogP ≤ 53.50
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

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2118377
1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea
CID 4831666
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7781990
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195612
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021648
4-chloro-3-[(4-chlorophenyl)sulfamoyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 24542588

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate (CID 3882202) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1)C(=O)NCc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is RWHAWEWBFFUHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O8S/c1-13(20(26)23-12-17-3-2-10-32-17)33-21(27)14-4-6-15(7-5-14)24-34(30,31)19-11-16(25(28)29)8-9-18(19)22/h2-11,13,24H,12H2,1H3,(H,23,26).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 507.91 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-chloro-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3882202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).