[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

C20H16BrN3O7S2 — CID 2426387

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16BrN3O7S2/c1-12(19(25)22-15-3-2-4-16(11-15)24(27)28)31-20(26)13-5-7-14(8-6-13)23-33(29,30)18-10-9-17(21)32-18/h2-12,23H,1H3,(H,22,25)/t12-/m0/s1
InChIKeyCZHMHFBIZFRAGB-LBPRGKRZSA-N
MW554.40 g/mol
LogP4.40
Rot. Bonds8

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (PubChem CID 2426387) has the molecular formula C20H16BrN3O7S2 and a molecular weight of 554.40 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
PubChem CID2426387
Molecular FormulaC20H16BrN3O7S2
Molecular Weight554.40 g/mol
Exact Mass552.96
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
SMILESC[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16BrN3O7S2/c1-12(19(25)22-15-3-2-4-16(11-15)24(27)28)31-20(26)13-5-7-14(8-6-13)23-33(29,30)18-10-9-17(21)32-18/h2-12,23H,1H3,(H,22,25)/t12-/m0/s1
InChIKeyCZHMHFBIZFRAGB-LBPRGKRZSA-N
XLogP4.40
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.40
LogP ≤ 54.40
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

[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
5-bromo-N-(3-nitrophenyl)thiophene-2-sulfonamide
CID 2198378
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598432
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2092399
[(2R)-1-oxo-1-(3-phenoxyanilino)propan-2-yl] 4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 2100925
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987268
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 98393753
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 97067701

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate (CID 2426387) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
The InChIKey is CZHMHFBIZFRAGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16BrN3O7S2/c1-12(19(25)22-15-3-2-4-16(11-15)24(27)28)31-20(26)13-5-7-14(8-6-13)23-33(29,30)18-10-9-17(21)32-18/h2-12,23H,1H3,(H,22,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate has a molecular weight of 554.40 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate is sourced from PubChem (CID 2426387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).