[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate

C20H20ClN3O8S — CID 55313272

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O8S/c1-13(19(25)22-15-3-2-4-16(12-15)24(27)28)32-20(26)14-5-6-17(21)18(11-14)33(29,30)23-7-9-31-10-8-23/h2-6,11-13H,7-10H2,1H3,(H,22,25)
InChIKeyKHYYNIOYUWKVJP-UHFFFAOYSA-N
MW497.91 g/mol
LogP2.45
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55313272) has the molecular formula C20H20ClN3O8S and a molecular weight of 497.91 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID55313272
Molecular FormulaC20H20ClN3O8S
Molecular Weight497.91 g/mol
Exact Mass497.07
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O8S/c1-13(19(25)22-15-3-2-4-16(12-15)24(27)28)32-20(26)14-5-6-17(21)18(11-14)33(29,30)23-7-9-31-10-8-23/h2-6,11-13H,7-10H2,1H3,(H,22,25)
InChIKeyKHYYNIOYUWKVJP-UHFFFAOYSA-N
XLogP2.45
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.91
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

4-chloro-3-morpholin-4-ylsulfonyl-N-(3-nitrophenyl)benzamide
CID 1121791
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42963305
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 3409715
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 9416375
[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 4846874
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26005872
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea
CID 34064094
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate (CID 55313272) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is KHYYNIOYUWKVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O8S/c1-13(19(25)22-15-3-2-4-16(12-15)24(27)28)32-20(26)14-5-6-17(21)18(11-14)33(29,30)23-7-9-31-10-8-23/h2-6,11-13H,7-10H2,1H3,(H,22,25).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 497.91 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55313272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).