4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide

C14H20N2O3S — CID 43511571

IUPAC4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-15-14(17)12-4-2-11(3-5-12)10-16-13-6-8-20(18,19)9-7-13/h2-5,13,16H,6-10H2,1H3,(H,15,17)
InChIKeyPSSBKBBKEDVXBP-UHFFFAOYSA-N
MW296.39 g/mol
LogP0.71
Rot. Bonds4

About 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide

4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide (PubChem CID 43511571) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
PubChem CID43511571
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H20N2O3S/c1-15-14(17)12-4-2-11(3-5-12)10-16-13-6-8-20(18,19)9-7-13/h2-5,13,16H,6-10H2,1H3,(H,15,17)
InChIKeyPSSBKBBKEDVXBP-UHFFFAOYSA-N
XLogP0.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
N-methyl-4-[(thian-4-ylamino)methyl]benzamide
CID 43329353
4-[[(1-ethylpiperidin-4-yl)amino]methyl]-N-methylbenzamide
CID 28620099
4-[[(3-aminocyclopentyl)amino]methyl]-N-methylbenzamide
CID 79462597
4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]benzoic acid
CID 7121620
methyl 4-[[(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 43177605
4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]-N-methylbenzamide
CID 104588896
4-[[(3-ethoxycyclobutyl)amino]methyl]-N-methylbenzamide
CID 112553050
N-methyl-4-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzamide
CID 79358376
tert-butyl N-[3-[[4-(methylcarbamoyl)phenyl]methylamino]cyclopentyl]carbamate
CID 113247798
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
methyl 4-[(cyclopropylamino)methyl]benzoate
CID 16784234

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide (CID 43511571) is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide?
The InChIKey is PSSBKBBKEDVXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-15-14(17)12-4-2-11(3-5-12)10-16-13-6-8-20(18,19)9-7-13/h2-5,13,16H,6-10H2,1H3,(H,15,17).
What are the key properties of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide?
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide has a molecular weight of 296.39 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 43511571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).