[1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate

C23H22N2O6S — CID 139224227

IUPAC[1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2C)cc1
InChIInChI=1S/C23H22N2O6S/c1-16-7-13-20(14-8-16)32(29,30)24-15-22(21-6-4-3-5-17(21)2)31-23(26)18-9-11-19(12-10-18)25(27)28/h3-14,22,24H,15H2,1-2H3
InChIKeyCIGYETNUDORUGJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.09
Rot. Bonds8

About [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate

[1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate (PubChem CID 139224227) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
PubChem CID139224227
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)NCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2C)cc1
InChIInChI=1S/C23H22N2O6S/c1-16-7-13-20(14-8-16)32(29,30)24-15-22(21-6-4-3-5-17(21)2)31-23(26)18-9-11-19(12-10-18)25(27)28/h3-14,22,24H,15H2,1-2H3
InChIKeyCIGYETNUDORUGJ-UHFFFAOYSA-N
XLogP4.09
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
The IUPAC name of [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate (CID 139224227) is [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate.
What is the SMILES notation for [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
The canonical SMILES for [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate is Cc1ccc(S(=O)(=O)NCC(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2C)cc1.
What is the InChIKey of [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
The InChIKey is CIGYETNUDORUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-16-7-13-20(14-8-16)32(29,30)24-15-22(21-6-4-3-5-17(21)2)31-23(26)18-9-11-19(12-10-18)25(27)28/h3-14,22,24H,15H2,1-2H3.
What are the key properties of [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate?
[1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate has a molecular weight of 454.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate is sourced from PubChem (CID 139224227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).