4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide

C16H22N2O4S2 — CID 8967890

IUPAC4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S2/c1-17-16(20)13-5-3-12(4-6-13)9-18(2)15(19)10-23-14-7-8-24(21,22)11-14/h3-6,14H,7-11H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyDWEXDQFKEAVTHZ-AWEZNQCLSA-N
MW370.50 g/mol
LogP0.92
Rot. Bonds6

About 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide

4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 8967890) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
PubChem CID8967890
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Name4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H22N2O4S2/c1-17-16(20)13-5-3-12(4-6-13)9-18(2)15(19)10-23-14-7-8-24(21,22)11-14/h3-6,14H,7-11H2,1-2H3,(H,17,20)/t14-/m0/s1
InChIKeyDWEXDQFKEAVTHZ-AWEZNQCLSA-N
XLogP0.92
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63930411
4-[[[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125157
(2S)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,1-dioxothiane-2-carboxamide
CID 97352022
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide
CID 52530451
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426983
N-(2,6-dimethylphenyl)-2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]acetamide
CID 9426123
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
N-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
4-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 51233025
N-methyl-4-[[methyl-[2-[(1S,3S)-3-methylcyclohexyl]acetyl]amino]methyl]benzamide
CID 95349162
4-[[(1,1-dioxothian-4-yl)amino]methyl]-N-methylbenzamide
CID 43511571

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide (CID 8967890) is 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(=O)CS[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is DWEXDQFKEAVTHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-17-16(20)13-5-3-12(4-6-13)9-18(2)15(19)10-23-14-7-8-24(21,22)11-14/h3-6,14H,7-11H2,1-2H3,(H,17,20)/t14-/m0/s1.
What are the key properties of 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide?
4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 370.50 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 8967890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).