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

C14H19NO3S — CID 110857386

IUPACN-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19NO3S/c1-10-5-6-13(8-11(10)2)15-14(16)12-4-3-7-19(17,18)9-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyBJMYHTGHYXAKDV-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.07
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide (PubChem CID 110857386) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
PubChem CID110857386
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCc1ccc(NC(=O)C2CCCS(=O)(=O)C2)cc1C
InChIInChI=1S/C14H19NO3S/c1-10-5-6-13(8-11(10)2)15-14(16)12-4-3-7-19(17,18)9-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyBJMYHTGHYXAKDV-UHFFFAOYSA-N
XLogP2.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
CID 110858216
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110863036
N-(3,4-dimethylphenyl)-1-methylpiperidine-4-carboxamide
CID 95968051
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
(3R)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 51982092
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide (CID 110857386) is N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide is Cc1ccc(NC(=O)C2CCCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide?
The InChIKey is BJMYHTGHYXAKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-5-6-13(8-11(10)2)15-14(16)12-4-3-7-19(17,18)9-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,15,16).
What are the key properties of N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide?
N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide is sourced from PubChem (CID 110857386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).