N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide

C17H23NO3S — CID 136536029

IUPACN-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide
SMILESCC(=Cc1ccccc1)CN(C)C(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H23NO3S/c1-14(12-15-6-4-3-5-7-15)13-18(2)17(19)16-8-10-22(20,21)11-9-16/h3-7,12,16H,8-11,13H2,1-2H3
InChIKeyOVKLVTAQBDCAPJ-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.37
Rot. Bonds4

About N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide

N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide (PubChem CID 136536029) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide
PubChem CID136536029
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC NameN-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide
SMILESCC(=Cc1ccccc1)CN(C)C(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C17H23NO3S/c1-14(12-15-6-4-3-5-7-15)13-18(2)17(19)16-8-10-22(20,21)11-9-16/h3-7,12,16H,8-11,13H2,1-2H3
InChIKeyOVKLVTAQBDCAPJ-UHFFFAOYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide (CID 136536029) is N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide is CC(=Cc1ccccc1)CN(C)C(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide?
The InChIKey is OVKLVTAQBDCAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-14(12-15-6-4-3-5-7-15)13-18(2)17(19)16-8-10-22(20,21)11-9-16/h3-7,12,16H,8-11,13H2,1-2H3.
What are the key properties of N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide?
N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide has a molecular weight of 321.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-3-phenylprop-2-enyl)-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 136536029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).