ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate

C21H20N2O5S — CID 143832405

IUPACethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate
SMILESCC.O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H14N2O5S.C2H6/c22-19(26-17-10-8-16(9-11-17)21(23)24)14-6-12-18(13-7-14)27(25)20-15-4-2-1-3-5-15;1-2/h1-13,20H;1-2H3
InChIKeyFZTCQIHLSZCEOC-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.97
Rot. Bonds6

About ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate

ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate (PubChem CID 143832405) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate.

Molecular Properties

Compound Nameethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate
PubChem CID143832405
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate
SMILESCC.O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H14N2O5S.C2H6/c22-19(26-17-10-8-16(9-11-17)21(23)24)14-6-12-18(13-7-14)27(25)20-15-4-2-1-3-5-15;1-2/h1-13,20H;1-2H3
InChIKeyFZTCQIHLSZCEOC-UHFFFAOYSA-N
XLogP4.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[4-[(Z)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 4-nitrobenzoate
CID 7269119
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226

Frequently Asked Questions

What is the IUPAC name of ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate?
The IUPAC name of ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate (CID 143832405) is ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate.
What is the SMILES notation for ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate?
The canonical SMILES for ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate is CC.O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate?
The InChIKey is FZTCQIHLSZCEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5S.C2H6/c22-19(26-17-10-8-16(9-11-17)21(23)24)14-6-12-18(13-7-14)27(25)20-15-4-2-1-3-5-15;1-2/h1-13,20H;1-2H3.
What are the key properties of ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate?
ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate has a molecular weight of 412.47 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-nitrophenyl) 4-phenylsulfinamoylbenzoate is sourced from PubChem (CID 143832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).