5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid

C13H17N3O4S — CID 106325848

IUPAC5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCN1CCSCC1
InChIInChI=1S/C13H17N3O4S/c17-13(18)11-9-10(16(19)20)1-2-12(11)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2,(H,17,18)
InChIKeyVKZIGEALHBLAPI-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.75
Rot. Bonds6

About 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid

5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid (PubChem CID 106325848) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
PubChem CID106325848
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCCN1CCSCC1
InChIInChI=1S/C13H17N3O4S/c17-13(18)11-9-10(16(19)20)1-2-12(11)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2,(H,17,18)
InChIKeyVKZIGEALHBLAPI-UHFFFAOYSA-N
XLogP1.75
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.75
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

4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
CID 106324866
2-iodo-4-nitro-N-(2-thiomorpholin-4-ylethyl)aniline
CID 106326044
2-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-5-nitrobenzoic acid
CID 7348915
5-nitro-2-(pent-4-ynylamino)benzoic acid
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5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-(3-methylsulfinylpropylamino)-5-nitrobenzoic acid
CID 113487682
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
2-[(2-methylthiolan-2-yl)methylamino]-5-nitrobenzoic acid
CID 80738165
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The IUPAC name of 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid (CID 106325848) is 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The canonical SMILES for 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCCN1CCSCC1.
What is the InChIKey of 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The InChIKey is VKZIGEALHBLAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-13(18)11-9-10(16(19)20)1-2-12(11)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2,(H,17,18).
What are the key properties of 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid is sourced from PubChem (CID 106325848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).