N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide

C16H23NO3S — CID 110858481

IUPACN-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)13-6-8-14(9-7-13)17-15(18)12-5-4-10-21(19,20)11-12/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyPLISFNKOOHEZSU-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.75
Rot. Bonds2

About N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide

N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide (PubChem CID 110858481) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
PubChem CID110858481
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)C2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)13-6-8-14(9-7-13)17-15(18)12-5-4-10-21(19,20)11-12/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyPLISFNKOOHEZSU-UHFFFAOYSA-N
XLogP2.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thiane-3-carboxamide
CID 110860856
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
N-[4-(2-hydroxypropan-2-yl)phenyl]cyclopropanecarboxamide
CID 167978229
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
CID 110865274
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
CID 110858216
N-[2-[(4-tert-butylphenyl)carbamoylamino]ethyl]-4-(cyclopentanecarbonylamino)benzamide
CID 121063342
N-(4-tert-butylphenyl)oxolane-3-carboxamide
CID 47443367
2-[4-(cyclohexanecarbonylamino)phenyl]-2-methylpropanoic acid
CID 80549547

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide (CID 110858481) is N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide is CC(C)(C)c1ccc(NC(=O)C2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide?
The InChIKey is PLISFNKOOHEZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)13-6-8-14(9-7-13)17-15(18)12-5-4-10-21(19,20)11-12/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide?
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide is sourced from PubChem (CID 110858481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).