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

C24H19N3O5S — CID 19318834

IUPACN-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(SCCCN2C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19N3O5S/c28-22(16-6-3-8-18(14-16)27(31)32)25-17-7-4-9-19(15-17)33-13-5-12-26-23(29)20-10-1-2-11-21(20)24(26)30/h1-4,6-11,14-15H,5,12-13H2,(H,25,28)
InChIKeyDXIWDTRPRHNSSI-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.63
Rot. Bonds8

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

N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide (PubChem CID 19318834) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
PubChem CID19318834
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC NameN-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1cccc(SCCCN2C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H19N3O5S/c28-22(16-6-3-8-18(14-16)27(31)32)25-17-7-4-9-19(15-17)33-13-5-12-26-23(29)20-10-1-2-11-21(20)24(26)30/h1-4,6-11,14-15H,5,12-13H2,(H,25,28)
InChIKeyDXIWDTRPRHNSSI-UHFFFAOYSA-N
XLogP4.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide
CID 19318838
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298485
N-[3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]phenyl]-3-methoxybenzamide
CID 19318801
N-[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-methylbenzamide
CID 22779288
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905041
N-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905059
N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905079
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-methylbenzamide
CID 19318759
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide (CID 19318834) is N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide is O=C(Nc1cccc(SCCCN2C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide?
The InChIKey is DXIWDTRPRHNSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c28-22(16-6-3-8-18(14-16)27(31)32)25-17-7-4-9-19(15-17)33-13-5-12-26-23(29)20-10-1-2-11-21(20)24(26)30/h1-4,6-11,14-15H,5,12-13H2,(H,25,28).
What are the key properties of N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide?
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide has a molecular weight of 461.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 19318834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).