N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide

C13H17NO3S — CID 110856707

IUPACN-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H17NO3S/c1-10-3-2-4-12(9-10)14-13(15)11-5-7-18(16,17)8-6-11/h2-4,9,11H,5-8H2,1H3,(H,14,15)
InChIKeyVQTIYJKFGCEPEU-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds2

About N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide

N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide (PubChem CID 110856707) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
PubChem CID110856707
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameN-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide
SMILESCc1cccc(NC(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H17NO3S/c1-10-3-2-4-12(9-10)14-13(15)11-5-7-18(16,17)8-6-11/h2-4,9,11H,5-8H2,1H3,(H,14,15)
InChIKeyVQTIYJKFGCEPEU-UHFFFAOYSA-N
XLogP1.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
4-N-(3,5-dimethylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150418
4-N-(3-acetylphenyl)-1-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150441
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
3,3-difluoro-N-(3-methylphenyl)cyclobutane-1-carboxamide
CID 126781653
N-[4-(3-methylanilino)phenyl]cyclopropanecarboxamide
CID 112985938
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
1-N-cyclohexyl-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146142
1-N-(4-methoxyphenyl)-4-N-(3-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150432
4-N-(3-methylphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144346
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide (CID 110856707) is N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide is Cc1cccc(NC(=O)C2CCS(=O)(=O)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide?
The InChIKey is VQTIYJKFGCEPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-3-2-4-12(9-10)14-13(15)11-5-7-18(16,17)8-6-11/h2-4,9,11H,5-8H2,1H3,(H,14,15).
What are the key properties of N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide?
N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 110856707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).