[1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C19H21N3O7S2 — CID 24982982

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7S2/c1-13(19(24)20-11-14-6-4-3-5-7-14)29-18(23)12-21-31(27,28)15-8-9-17(30-2)16(10-15)22(25)26/h3-10,13,21H,11-12H2,1-2H3,(H,20,24)
InChIKeyFFGSEUMMHCKWKB-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.84
Rot. Bonds10

About [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 24982982) has the molecular formula C19H21N3O7S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID24982982
Molecular FormulaC19H21N3O7S2
Molecular Weight467.53 g/mol
Exact Mass467.08
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7S2/c1-13(19(24)20-11-14-6-4-3-5-7-14)29-18(23)12-21-31(27,28)15-8-9-17(30-2)16(10-15)22(25)26/h3-10,13,21H,11-12H2,1-2H3,(H,20,24)
InChIKeyFFGSEUMMHCKWKB-UHFFFAOYSA-N
XLogP1.84
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 24982982) is [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CSc1ccc(S(=O)(=O)NCC(=O)OC(C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is FFGSEUMMHCKWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S2/c1-13(19(24)20-11-14-6-4-3-5-7-14)29-18(23)12-21-31(27,28)15-8-9-17(30-2)16(10-15)22(25)26/h3-10,13,21H,11-12H2,1-2H3,(H,20,24).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 467.53 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).