N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide

C15H20FNO3S — CID 138035017

IUPACN-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide
SMILESCc1cc(F)cc(C)c1C(=O)NCC1CCCCS1(=O)=O
InChIInChI=1S/C15H20FNO3S/c1-10-7-12(16)8-11(2)14(10)15(18)17-9-13-5-3-4-6-21(13,19)20/h7-8,13H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyRTMAVDMJEVFEIS-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.14
Rot. Bonds3

About N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide

N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide (PubChem CID 138035017) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide
PubChem CID138035017
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide
SMILESCc1cc(F)cc(C)c1C(=O)NCC1CCCCS1(=O)=O
InChIInChI=1S/C15H20FNO3S/c1-10-7-12(16)8-11(2)14(10)15(18)17-9-13-5-3-4-6-21(13,19)20/h7-8,13H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyRTMAVDMJEVFEIS-UHFFFAOYSA-N
XLogP2.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothian-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106876995
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-3-methylbenzamide
CID 81344083
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoro-5-methylbenzamide
CID 81038448
N-[(1,1-dioxothiolan-2-yl)methyl]-2-hydroxy-3-methylbenzamide
CID 81040165
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluorobenzamide
CID 81041232
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107032927
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzamide
CID 81041559
1-(1,1-dioxothiolan-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]methanamine
CID 81038538
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405
2-[(1,1-dioxothiolan-2-yl)methylamino]-4,6-dimethylpyridine-3-carboxylic acid
CID 81040091
5-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 104607768

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide?
The IUPAC name of N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide (CID 138035017) is N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide is Cc1cc(F)cc(C)c1C(=O)NCC1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide?
The InChIKey is RTMAVDMJEVFEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-10-7-12(16)8-11(2)14(10)15(18)17-9-13-5-3-4-6-21(13,19)20/h7-8,13H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide?
N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide has a molecular weight of 313.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)methyl]-4-fluoro-2,6-dimethylbenzamide is sourced from PubChem (CID 138035017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).