N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide

C22H15N3O5S — CID 22779833

IUPACN-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(SCN2C(=O)c3ccccc3C2=O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O5S/c26-20(14-4-3-5-16(12-14)25(29)30)23-15-8-10-17(11-9-15)31-13-24-21(27)18-6-1-2-7-19(18)22(24)28/h1-12H,13H2,(H,23,26)
InChIKeyTVARODCAOJKWQM-UHFFFAOYSA-N
MW433.45 g/mol
LogP4.19
Rot. Bonds6

About N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide

N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide (PubChem CID 22779833) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
PubChem CID22779833
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC NameN-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(SCN2C(=O)c3ccccc3C2=O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O5S/c26-20(14-4-3-5-16(12-14)25(29)30)23-15-8-10-17(11-9-15)31-13-24-21(27)18-6-1-2-7-19(18)22(24)28/h1-12H,13H2,(H,23,26)
InChIKeyTVARODCAOJKWQM-UHFFFAOYSA-N
XLogP4.19
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.19
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-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
CID 19318834
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23097917
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3,4-dimethoxybenzamide
CID 22782209
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-methylbenzamide
CID 19318759
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
CID 22779288
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide (CID 22779833) is N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(SCN2C(=O)c3ccccc3C2=O)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
The InChIKey is TVARODCAOJKWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5S/c26-20(14-4-3-5-16(12-14)25(29)30)23-15-8-10-17(11-9-15)31-13-24-21(27)18-6-1-2-7-19(18)22(24)28/h1-12H,13H2,(H,23,26).
What are the key properties of N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide has a molecular weight of 433.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 22779833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).