[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate

C29H23N3O9S — CID 23853971

IUPAC[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate
SMILESCc1cc(C)c(S(=O)(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C
InChIInChI=1S/C29H23N3O9S/c1-18-14-20(3)27(15-19(18)2)42(39,40)30(28(33)21-6-4-8-24(16-21)31(35)36)23-10-12-26(13-11-23)41-29(34)22-7-5-9-25(17-22)32(37)38/h4-17H,1-3H3
InChIKeyZUTLDTLFIVJMKO-UHFFFAOYSA-N
MW589.58 g/mol
LogP5.68
Rot. Bonds8

About [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate

[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate (PubChem CID 23853971) has the molecular formula C29H23N3O9S and a molecular weight of 589.58 g/mol. Its IUPAC name is [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate
PubChem CID23853971
Molecular FormulaC29H23N3O9S
Molecular Weight589.58 g/mol
Exact Mass589.12
IUPAC Name[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate
SMILESCc1cc(C)c(S(=O)(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C
InChIInChI=1S/C29H23N3O9S/c1-18-14-20(3)27(15-19(18)2)42(39,40)30(28(33)21-6-4-8-24(16-21)31(35)36)23-10-12-26(13-11-23)41-29(34)22-7-5-9-25(17-22)32(37)38/h4-17H,1-3H3
InChIKeyZUTLDTLFIVJMKO-UHFFFAOYSA-N
XLogP5.68
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-nitrobenzamide
CID 19211370
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
CID 19211365
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
naphthalen-2-yl 3-nitrobenzoate
CID 591453
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate (CID 23853971) is [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate is Cc1cc(C)c(S(=O)(=O)N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C.
What is the InChIKey of [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate?
The InChIKey is ZUTLDTLFIVJMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O9S/c1-18-14-20(3)27(15-19(18)2)42(39,40)30(28(33)21-6-4-8-24(16-21)31(35)36)23-10-12-26(13-11-23)41-29(34)22-7-5-9-25(17-22)32(37)38/h4-17H,1-3H3.
What are the key properties of [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate?
[4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate has a molecular weight of 589.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitrobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 23853971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).