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

C13H17N3O4S — CID 106325840

IUPAC4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCCN1CCSCC1
InChIInChI=1S/C13H17N3O4S/c17-13(18)11-2-1-10(16(19)20)9-12(11)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2,(H,17,18)
InChIKeyCESJVHDEIPAEAQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.75
Rot. Bonds6

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

4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid (PubChem CID 106325840) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
PubChem CID106325840
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NCCN1CCSCC1
InChIInChI=1S/C13H17N3O4S/c17-13(18)11-2-1-10(16(19)20)9-12(11)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2,(H,17,18)
InChIKeyCESJVHDEIPAEAQ-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

5-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325848
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
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
6-chloro-4-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103888685
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
4-nitro-2-(thiolan-3-ylamino)benzoic acid
CID 103063356

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid (CID 106325840) is 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NCCN1CCSCC1.
What is the InChIKey of 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
The InChIKey is CESJVHDEIPAEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c17-13(18)11-2-1-10(16(19)20)9-12(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 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid?
4-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 4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid is sourced from PubChem (CID 106325840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).