3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide

C13H18N2O3S — CID 55026135

IUPAC3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H18N2O3S/c14-13(16)12-3-1-2-10(6-12)7-15-8-11-4-5-19(17,18)9-11/h1-3,6,11,15H,4-5,7-9H2,(H2,14,16)
InChIKeySUJTYCWGFAEIAP-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.31
Rot. Bonds5

About 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide

3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide (PubChem CID 55026135) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
PubChem CID55026135
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
SMILESNC(=O)c1cccc(CNCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H18N2O3S/c14-13(16)12-3-1-2-10(6-12)7-15-8-11-4-5-19(17,18)9-11/h1-3,6,11,15H,4-5,7-9H2,(H2,14,16)
InChIKeySUJTYCWGFAEIAP-UHFFFAOYSA-N
XLogP0.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
3-[[(3-hydroxycyclopentyl)methylamino]methyl]benzamide
CID 103270759
3-[(thiolan-3-ylmethylamino)methyl]benzamide
CID 107131427
3-[[(3-hydroxycyclohexyl)methylamino]methyl]benzamide
CID 103699975
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
3-[(piperidin-3-ylmethylamino)methyl]benzamide
CID 80553685
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
3-[[[(2S)-4-methylmorpholin-2-yl]methylamino]methyl]benzamide
CID 95329722
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
3-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]benzamide;hydrochloride
CID 120961894
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide (CID 55026135) is 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide is NC(=O)c1cccc(CNCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide?
The InChIKey is SUJTYCWGFAEIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-13(16)12-3-1-2-10(6-12)7-15-8-11-4-5-19(17,18)9-11/h1-3,6,11,15H,4-5,7-9H2,(H2,14,16).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide?
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide has a molecular weight of 282.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 55026135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).