2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide

C33H21N3O5S — CID 3331987

IUPAC2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O
InChIInChI=1S/C33H21N3O5S/c37-31(34-30-9-5-4-8-27(30)21-6-2-1-3-7-21)22-10-19-28-29(20-22)33(39)35(32(28)38)23-11-15-25(16-12-23)42-26-17-13-24(14-18-26)36(40)41/h1-20H,(H,34,37)
InChIKeyAUGODBDNAWNIAG-UHFFFAOYSA-N
MW571.61 g/mol
LogP7.47
Rot. Bonds7

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

2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide (PubChem CID 3331987) has the molecular formula C33H21N3O5S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
PubChem CID3331987
Molecular FormulaC33H21N3O5S
Molecular Weight571.61 g/mol
Exact Mass571.12
IUPAC Name2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
SMILESO=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O
InChIInChI=1S/C33H21N3O5S/c37-31(34-30-9-5-4-8-27(30)21-6-2-1-3-7-21)22-10-19-28-29(20-22)33(39)35(32(28)38)23-11-15-25(16-12-23)42-26-17-13-24(14-18-26)36(40)41/h1-20H,(H,34,37)
InChIKeyAUGODBDNAWNIAG-UHFFFAOYSA-N
XLogP7.47
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 57.47
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
2-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 3351477
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
N-(2-chloro-4-nitrophenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 17016407
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
2-(4-benzoylphenyl)-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3605111
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide?
The IUPAC name of 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide (CID 3331987) is 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide?
The canonical SMILES for 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide is O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O.
What is the InChIKey of 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide?
The InChIKey is AUGODBDNAWNIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O5S/c37-31(34-30-9-5-4-8-27(30)21-6-2-1-3-7-21)22-10-19-28-29(20-22)33(39)35(32(28)38)23-11-15-25(16-12-23)42-26-17-13-24(14-18-26)36(40)41/h1-20H,(H,34,37).
What are the key properties of 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide?
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide is sourced from PubChem (CID 3331987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).