2-nitro-5-thiomorpholin-4-ylbenzamide

C11H13N3O3S — CID 150818863

IUPAC2-nitro-5-thiomorpholin-4-ylbenzamide
SMILESNC(=O)c1cc(N2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c12-11(15)9-7-8(1-2-10(9)14(16)17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H2,12,15)
InChIKeyKJMJZUASQRXWHE-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.25
Rot. Bonds3

About 2-nitro-5-thiomorpholin-4-ylbenzamide

2-nitro-5-thiomorpholin-4-ylbenzamide (PubChem CID 150818863) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-nitro-5-thiomorpholin-4-ylbenzamide.

Molecular Properties

Compound Name2-nitro-5-thiomorpholin-4-ylbenzamide
PubChem CID150818863
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-nitro-5-thiomorpholin-4-ylbenzamide
SMILESNC(=O)c1cc(N2CCSCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3S/c12-11(15)9-7-8(1-2-10(9)14(16)17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H2,12,15)
InChIKeyKJMJZUASQRXWHE-UHFFFAOYSA-N
XLogP1.25
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(4-cyclopropylpiperazin-1-yl)-2-nitrobenzamide
CID 151253767
1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
CID 7062297
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
4-(3-bromo-4-nitrophenyl)thiomorpholine
CID 176909155
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
5-[(2R)-2,4-dimethylpiperazin-1-yl]-2-nitrobenzamide
CID 152723286
(5-hydrazinyl-2-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 55051176
5-imidazol-1-yl-2-nitrobenzamide
CID 19709767
5-(3-carbamoylpiperidin-1-yl)-2-nitrobenzoic acid
CID 43176699
1-[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-nitrophenyl]ethanone
CID 104613685
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-thiomorpholin-4-ylbenzamide?
The IUPAC name of 2-nitro-5-thiomorpholin-4-ylbenzamide (CID 150818863) is 2-nitro-5-thiomorpholin-4-ylbenzamide.
What is the SMILES notation for 2-nitro-5-thiomorpholin-4-ylbenzamide?
The canonical SMILES for 2-nitro-5-thiomorpholin-4-ylbenzamide is NC(=O)c1cc(N2CCSCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-thiomorpholin-4-ylbenzamide?
The InChIKey is KJMJZUASQRXWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-11(15)9-7-8(1-2-10(9)14(16)17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H2,12,15).
What are the key properties of 2-nitro-5-thiomorpholin-4-ylbenzamide?
2-nitro-5-thiomorpholin-4-ylbenzamide has a molecular weight of 267.31 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-thiomorpholin-4-ylbenzamide is sourced from PubChem (CID 150818863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).