3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide

C13H18N2O4S — CID 63922418

IUPAC3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-19-12-5-4-9(13(14)16)7-11(12)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,16)
InChIKeyKIPNENVCWXTRNJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.78
Rot. Bonds4

About 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide

3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide (PubChem CID 63922418) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
PubChem CID63922418
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H18N2O4S/c1-19-12-5-4-9(13(14)16)7-11(12)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,16)
InChIKeyKIPNENVCWXTRNJ-UHFFFAOYSA-N
XLogP0.78
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-(oxepan-4-ylamino)benzamide
CID 65081746
3-[(3,5-dimethylcyclohexyl)amino]-4-methoxybenzamide
CID 64750811
3-(2,3-dihydro-1H-inden-2-ylamino)-4-methoxybenzamide
CID 43735416
methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
4-methoxy-3-(propan-2-ylamino)benzamide
CID 43735396
N-[2-(difluoromethoxy)-5-methoxyphenyl]-1,1-dioxothian-3-amine
CID 63909309
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
3-(1-cyclopentylethylamino)-4-methoxybenzamide
CID 62632996
4-methoxy-3-[(1-prop-2-ynylpiperidin-4-yl)amino]benzamide
CID 43789041
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
1-(3,4-dimethoxyphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 94327694
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63911640

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide (CID 63922418) is 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide?
The InChIKey is KIPNENVCWXTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-12-5-4-9(13(14)16)7-11(12)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H2,14,16).
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide?
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide has a molecular weight of 298.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide is sourced from PubChem (CID 63922418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).