N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C17H13N3O5S — CID 2414610

IUPACN-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C17H13N3O5S/c1-26-12-4-2-3-10(7-12)18-15(21)9-19-16(22)13-6-5-11(20(24)25)8-14(13)17(19)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyGLUWOEQVPSSFGK-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.55
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 2414610) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID2414610
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC NameN-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
InChIInChI=1S/C17H13N3O5S/c1-26-12-4-2-3-10(7-12)18-15(21)9-19-16(22)13-6-5-11(20(24)25)8-14(13)17(19)23/h2-8H,9H2,1H3,(H,18,21)
InChIKeyGLUWOEQVPSSFGK-UHFFFAOYSA-N
XLogP2.55
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.55
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

2-(1,3-dioxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 2640778
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
CID 17341865
N-(3-methylsulfanylphenyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide
CID 18084983
tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917184
N-(3-methylphenyl)-2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 34311901
2-hydroxy-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoic acid
CID 17296917
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 2414610) is N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is CSc1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is GLUWOEQVPSSFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-26-12-4-2-3-10(7-12)18-15(21)9-19-16(22)13-6-5-11(20(24)25)8-14(13)17(19)23/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 371.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 2414610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).