N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide

C13H18N2O4S — CID 104517382

IUPACN-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1N
InChIInChI=1S/C13H18N2O4S/c1-19-11-6-5-9(8-10(11)14)15-13(16)12-4-2-3-7-20(12,17)18/h5-6,8,12H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyVPAMPXUOAOHGCZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.18
Rot. Bonds3

About N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide

N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide (PubChem CID 104517382) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
PubChem CID104517382
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1N
InChIInChI=1S/C13H18N2O4S/c1-19-11-6-5-9(8-10(11)14)15-13(16)12-4-2-3-7-20(12,17)18/h5-6,8,12H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyVPAMPXUOAOHGCZ-UHFFFAOYSA-N
XLogP1.18
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
N-(4-aminophenyl)-1,1-dioxothiane-2-carboxamide
CID 113421791
N-(3-hydroxy-4-methylphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520078
N-(3-amino-4-methoxyphenyl)oxane-2-carboxamide
CID 62215161
N-(3-chloro-4-hydroxyphenyl)-1,1-dioxothiane-2-carboxamide
CID 104520082
N-(3-bromo-4-chlorophenyl)-1,1-dioxothiane-2-carboxamide
CID 113418940
N-(3-amino-4-methoxyphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 119419829
(2S)-N-(3-amino-4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119420078
N-(3-amino-4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43599815
N-[4-[1-(methylamino)ethyl]phenyl]-1,1-dioxothiane-2-carboxamide
CID 104517869
N-(3-amino-4-methoxyphenyl)-1-sulfamoylpiperidine-4-carboxamide
CID 119420188
N-(3-amino-4-methoxyphenyl)-4-phenylcyclohexane-1-carboxamide
CID 119419715

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide (CID 104517382) is N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide is COc1ccc(NC(=O)C2CCCCS2(=O)=O)cc1N.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide?
The InChIKey is VPAMPXUOAOHGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-11-6-5-9(8-10(11)14)15-13(16)12-4-2-3-7-20(12,17)18/h5-6,8,12H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide?
N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide has a molecular weight of 298.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104517382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).