methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate

C13H18N2O4S — CID 61307479

IUPACmethyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)11-8-9(14)2-3-12(11)15-10-4-6-20(17,18)7-5-10/h2-3,8,10,15H,4-7,14H2,1H3
InChIKeyUZXKVQLAUMCGBY-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.04
Rot. Bonds3

About methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate

methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate (PubChem CID 61307479) 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-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
PubChem CID61307479
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)11-8-9(14)2-3-12(11)15-10-4-6-20(17,18)7-5-10/h2-3,8,10,15H,4-7,14H2,1H3
InChIKeyUZXKVQLAUMCGBY-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-3-yl)amino]benzoate
CID 63924580
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 4-[(1,1-dioxothian-4-yl)amino]-2,3-difluorobenzoate
CID 79834485
ethyl 5-amino-2-(cyclobutylamino)benzoate
CID 62413866
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
CID 55091795
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
5-amino-2-(cyclopropylamino)-N-methylbenzamide
CID 100639685
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
5-amino-2-(cyclooctylamino)-N-propan-2-ylbenzamide
CID 100655389

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate (CID 61307479) is methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate is COC(=O)c1cc(N)ccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate?
The InChIKey is UZXKVQLAUMCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)11-8-9(14)2-3-12(11)15-10-4-6-20(17,18)7-5-10/h2-3,8,10,15H,4-7,14H2,1H3.
What are the key properties of methyl 5-amino-2-[(1,1-dioxothian-4-yl)amino]benzoate?
methyl 5-amino-2-[(1,1-dioxothian-4-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-4-yl)amino]benzoate is sourced from PubChem (CID 61307479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).