N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide

C27H16N4O7S — CID 3100594

IUPACN-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O
InChIInChI=1S/C27H16N4O7S/c32-25(28-17-2-1-3-20(15-17)31(37)38)16-4-13-23-24(14-16)27(34)29(26(23)33)18-5-9-21(10-6-18)39-22-11-7-19(8-12-22)30(35)36/h1-15H,(H,28,32)
InChIKeyPKRJDTVEXGIIIT-UHFFFAOYSA-N
MW540.51 g/mol
LogP5.71
Rot. Bonds7

About N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide

N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 3100594) has the molecular formula C27H16N4O7S and a molecular weight of 540.51 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID3100594
Molecular FormulaC27H16N4O7S
Molecular Weight540.51 g/mol
Exact Mass540.07
IUPAC NameN-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O
InChIInChI=1S/C27H16N4O7S/c32-25(28-17-2-1-3-20(15-17)31(37)38)16-4-13-23-24(14-16)27(34)29(26(23)33)18-5-9-21(10-6-18)39-22-11-7-19(8-12-22)30(35)36/h1-15H,(H,28,32)
InChIKeyPKRJDTVEXGIIIT-UHFFFAOYSA-N
XLogP5.71
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.71
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
N-(3-iodophenyl)-2-[4-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3092324
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-(5,7-dioxopyrrolo[3,4-d]pyrimidin-6-yl)-N-(3-nitrophenyl)benzamide
CID 3315754
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide (CID 3100594) is N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O.
What is the InChIKey of N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PKRJDTVEXGIIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N4O7S/c32-25(28-17-2-1-3-20(15-17)31(37)38)16-4-13-23-24(14-16)27(34)29(26(23)33)18-5-9-21(10-6-18)39-22-11-7-19(8-12-22)30(35)36/h1-15H,(H,28,32).
What are the key properties of N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide?
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 540.51 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 3100594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).