1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene

C8H10N3O3S- — CID 89148865

IUPAC1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene
SMILESNc1ccc(NCC(=O)NS(=O)[O-])cc1
InChIInChI=1S/C8H11N3O3S/c9-6-1-3-7(4-2-6)10-5-8(12)11-15(13)14/h1-4,10H,5,9H2,(H,11,12)(H,13,14)/p-1
InChIKeyKHBXUHSLGBGBBT-UHFFFAOYSA-M
MW228.25 g/mol
LogP-0.41
Rot. Bonds4

About 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene

1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene (PubChem CID 89148865) has the molecular formula C8H10N3O3S- and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene.

Molecular Properties

Compound Name1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene
PubChem CID89148865
Molecular FormulaC8H10N3O3S-
Molecular Weight228.25 g/mol
Exact Mass228.04
IUPAC Name1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene
SMILESNc1ccc(NCC(=O)NS(=O)[O-])cc1
InChIInChI=1S/C8H11N3O3S/c9-6-1-3-7(4-2-6)10-5-8(12)11-15(13)14/h1-4,10H,5,9H2,(H,11,12)(H,13,14)/p-1
InChIKeyKHBXUHSLGBGBBT-UHFFFAOYSA-M
XLogP-0.41
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminoanilino)acetamide
CID 19048353
1-(4-aminoanilino)-3-hydroxypropan-2-one
CID 91371398
1-(4-aminoanilino)-3-(dimethylamino)propan-2-one
CID 91173512
4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine
CID 70185989
(4-aminoanilino)methanesulfonic acid
CID 12631177
1-(4-aminoanilino)-5-(dimethylamino)pentan-2-one
CID 90793458
4-(4-aminoanilino)-1-(4-aminophenyl)butan-1-one
CID 58212344
N-(4-ethylphenyl)-2-(4-methoxyanilino)acetamide;4-methoxyaniline;hydrochloride
CID 22693863
2-(4-amino-3-methylanilino)-N-methylacetamide
CID 43436351
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
N-(4-aminophenyl)-3-methoxy-3-methylbutanamide
CID 103017558
N-(4-aminophenyl)sulfinylpropanamide
CID 166696562

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene?
The IUPAC name of 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene (CID 89148865) is 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene.
What is the SMILES notation for 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene?
The canonical SMILES for 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene is Nc1ccc(NCC(=O)NS(=O)[O-])cc1.
What is the InChIKey of 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene?
The InChIKey is KHBXUHSLGBGBBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O3S/c9-6-1-3-7(4-2-6)10-5-8(12)11-15(13)14/h1-4,10H,5,9H2,(H,11,12)(H,13,14)/p-1.
What are the key properties of 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene?
1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene has a molecular weight of 228.25 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[[2-oxo-2-(sulfinatoamino)ethyl]amino]benzene is sourced from PubChem (CID 89148865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).