4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide

C15H19N3O5S — CID 51146157

IUPAC4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CCS(=O)(=O)C1
InChIInChI=1S/C15H19N3O5S/c1-15(6-7-24(22,23)9-15)17-14(19)10-2-5-12(16-11-3-4-11)13(8-10)18(20)21/h2,5,8,11,16H,3-4,6-7,9H2,1H3,(H,17,19)
InChIKeyXHXPEMONUJIPQD-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.48
Rot. Bonds5

About 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide

4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide (PubChem CID 51146157) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
PubChem CID51146157
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
SMILESCC1(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CCS(=O)(=O)C1
InChIInChI=1S/C15H19N3O5S/c1-15(6-7-24(22,23)9-15)17-14(19)10-2-5-12(16-11-3-4-11)13(8-10)18(20)21/h2,5,8,11,16H,3-4,6-7,9H2,1H3,(H,17,19)
InChIKeyXHXPEMONUJIPQD-UHFFFAOYSA-N
XLogP1.48
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
4-(cyclopropylamino)-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-nitrobenzamide
CID 33262710
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3754356
1-(2,4-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-(cyclopropylamino)-N-[1-(ethylcarbamoyl)cyclohexyl]-3-nitrobenzamide
CID 55968048
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide (CID 51146157) is 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide is CC1(NC(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)CCS(=O)(=O)C1.
What is the InChIKey of 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
The InChIKey is XHXPEMONUJIPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-15(6-7-24(22,23)9-15)17-14(19)10-2-5-12(16-11-3-4-11)13(8-10)18(20)21/h2,5,8,11,16H,3-4,6-7,9H2,1H3,(H,17,19).
What are the key properties of 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide?
4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide has a molecular weight of 353.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide is sourced from PubChem (CID 51146157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).