methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate

C13H18N2O4S — CID 63924580

IUPACmethyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)11-7-9(14)4-5-12(11)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8,14H2,1H3
InChIKeyBNGHXNNMDFBEDX-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.04
Rot. Bonds3

About methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate

methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate (PubChem CID 63924580) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
PubChem CID63924580
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)11-7-9(14)4-5-12(11)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8,14H2,1H3
InChIKeyBNGHXNNMDFBEDX-UHFFFAOYSA-N
XLogP1.04
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
CID 61307479
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640
2-bromo-1-N-(1,1-dioxothian-3-yl)benzene-1,4-diamine
CID 63923099
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
ethyl 5-amino-2-(cyclobutylamino)benzoate
CID 62413866
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
4-amino-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 63924859
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
methyl 5-amino-2-[(1-methylcyclopentyl)amino]benzoate
CID 64688672
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate (CID 63924580) is methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate is COC(=O)c1cc(N)ccc1NC1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate?
The InChIKey is BNGHXNNMDFBEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)11-7-9(14)4-5-12(11)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8,14H2,1H3.
What are the key properties of methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate?
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate has a molecular weight of 298.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate is sourced from PubChem (CID 63924580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).