1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene

C8H10N2O4S — CID 174333089

IUPAC1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene
SMILESCOC(=O)c1cc(N)cc(NS(=O)O)c1
InChIInChI=1S/C8H10N2O4S/c1-14-8(11)5-2-6(9)4-7(3-5)10-15(12)13/h2-4,10H,9H2,1H3,(H,12,13)
InChIKeyIILUFGHWUKVYTB-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.60
Rot. Bonds3

About 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene

1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene (PubChem CID 174333089) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene
PubChem CID174333089
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene
SMILESCOC(=O)c1cc(N)cc(NS(=O)O)c1
InChIInChI=1S/C8H10N2O4S/c1-14-8(11)5-2-6(9)4-7(3-5)10-15(12)13/h2-4,10H,9H2,1H3,(H,12,13)
InChIKeyIILUFGHWUKVYTB-UHFFFAOYSA-N
XLogP0.60
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 3-amino-5-ethylsulfanylbenzoate
CID 91876098
methyl 3-amino-5-[(E)-hydroxyiminomethyl]benzoate
CID 10726461
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-amino-5-(3-amino-3-oxoprop-1-enyl)benzoate
CID 169482349
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
4-(3-amino-5-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878356
methyl 3-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]benzoate
CID 171858622
dimethyl 5-(4-amino-2,6-dibromophenoxy)benzene-1,3-dicarboxylate
CID 21252421

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene?
The IUPAC name of 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene (CID 174333089) is 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene.
What is the SMILES notation for 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene?
The canonical SMILES for 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene is COC(=O)c1cc(N)cc(NS(=O)O)c1.
What is the InChIKey of 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene?
The InChIKey is IILUFGHWUKVYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-14-8(11)5-2-6(9)4-7(3-5)10-15(12)13/h2-4,10H,9H2,1H3,(H,12,13).
What are the key properties of 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene?
1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene has a molecular weight of 230.24 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methoxycarbonyl-5-(sulfinoamino)benzene is sourced from PubChem (CID 174333089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).