N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide

C15H21NO4S — CID 110761451

IUPACN-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
SMILESCOc1ccc(C(C)C)cc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-10(2)11-4-5-14(20-3)13(8-11)15(17)16-12-6-7-21(18,19)9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyWOSOWTQYLZUKAM-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.74
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide

N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide (PubChem CID 110761451) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
PubChem CID110761451
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide
SMILESCOc1ccc(C(C)C)cc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-10(2)11-4-5-14(20-3)13(8-11)15(17)16-12-6-7-21(18,19)9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyWOSOWTQYLZUKAM-UHFFFAOYSA-N
XLogP1.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-hydroxy-5-propan-2-ylbenzamide
CID 94801529
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-4-methylbenzamide
CID 46560159
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738386
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310643
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 113216626
N-(1,1-dioxothiolan-3-yl)-4,5,6-trimethoxy-1H-indole-3-carboxamide
CID 113206751

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide (CID 110761451) is N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide is COc1ccc(C(C)C)cc1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide?
The InChIKey is WOSOWTQYLZUKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)11-4-5-14(20-3)13(8-11)15(17)16-12-6-7-21(18,19)9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide?
N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide has a molecular weight of 311.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-methoxy-5-propan-2-ylbenzamide is sourced from PubChem (CID 110761451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).