tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine

C20H26N2O6S — CID 70125960

IUPACtert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
SMILESCC(C)(C)OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.NCCc1ccccc1
InChIInChI=1S/C12H15NO6S.C8H11N/c1-12(2,3)19-11(14)8-5-6-10(20(4,17)18)9(7-8)13(15)16;9-7-6-8-4-2-1-3-5-8/h5-7H,1-4H3;1-5H,6-7,9H2
InChIKeyVGCQIAXIHABPRK-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine

tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine (PubChem CID 70125960) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
PubChem CID70125960
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Nametert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
SMILESCC(C)(C)OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.NCCc1ccccc1
InChIInChI=1S/C12H15NO6S.C8H11N/c1-12(2,3)19-11(14)8-5-6-10(20(4,17)18)9(7-8)13(15)16;9-7-6-8-4-2-1-3-5-8/h5-7H,1-4H3;1-5H,6-7,9H2
InChIKeyVGCQIAXIHABPRK-UHFFFAOYSA-N
XLogP3.14
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620590
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
2-(4-chlorophenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620204
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874
2-(4-ethoxyphenoxy)ethyl 4-methylsulfonyl-3-nitrobenzoate
CID 2620240
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine?
The IUPAC name of tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine (CID 70125960) is tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine.
What is the SMILES notation for tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine?
The canonical SMILES for tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine is CC(C)(C)OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.NCCc1ccccc1.
What is the InChIKey of tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine?
The InChIKey is VGCQIAXIHABPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S.C8H11N/c1-12(2,3)19-11(14)8-5-6-10(20(4,17)18)9(7-8)13(15)16;9-7-6-8-4-2-1-3-5-8/h5-7H,1-4H3;1-5H,6-7,9H2.
What are the key properties of tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine?
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine has a molecular weight of 422.50 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine is sourced from PubChem (CID 70125960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).