methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate

C13H17NO4S — CID 60708633

IUPACmethyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO4S/c1-9-3-4-10(13(15)18-2)7-12(9)14-11-5-6-19(16,17)8-11/h3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyYCOPGFGVAUVHBA-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.38
Rot. Bonds3

About methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate

methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate (PubChem CID 60708633) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
PubChem CID60708633
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO4S/c1-9-3-4-10(13(15)18-2)7-12(9)14-11-5-6-19(16,17)8-11/h3-4,7,11,14H,5-6,8H2,1-2H3
InChIKeyYCOPGFGVAUVHBA-UHFFFAOYSA-N
XLogP1.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-methylphenyl]acetamide
CID 63162861
3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide
CID 43734956
methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate
CID 64596018
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylbenzoic acid
CID 61182175
4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
CID 54934335
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 109026384
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
4-chloro-3-[(1,1-dioxothiolan-3-yl)amino]-N,N-dimethylbenzamide
CID 63162774

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate (CID 60708633) is methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate?
The InChIKey is YCOPGFGVAUVHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9-3-4-10(13(15)18-2)7-12(9)14-11-5-6-19(16,17)8-11/h3-4,7,11,14H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate?
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate has a molecular weight of 283.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate is sourced from PubChem (CID 60708633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).