N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

C13H18N2O4S — CID 61239465

IUPACN-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1cc(NC(=O)CC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C13H18N2O4S/c1-19-12-7-10(2-3-11(12)14)15-13(16)6-9-4-5-20(17,18)8-9/h2-3,7,9H,4-6,8,14H2,1H3,(H,15,16)
InChIKeySYHVKKPGBPSNBR-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.04
Rot. Bonds4

About N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide

N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 61239465) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID61239465
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1cc(NC(=O)CC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C13H18N2O4S/c1-19-12-7-10(2-3-11(12)14)15-13(16)6-9-4-5-20(17,18)8-9/h2-3,7,9H,4-6,8,14H2,1H3,(H,15,16)
InChIKeySYHVKKPGBPSNBR-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 84577292
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetamide
CID 9370055
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
N-(3-chloro-4-methylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222844
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
N-(3,5-dimethylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 16590105
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
N-(1,3-benzodioxol-5-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9042682
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide (CID 61239465) is N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is COc1cc(NC(=O)CC2CCS(=O)(=O)C2)ccc1N.
What is the InChIKey of N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SYHVKKPGBPSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-12-7-10(2-3-11(12)14)15-13(16)6-9-4-5-20(17,18)8-9/h2-3,7,9H,4-6,8,14H2,1H3,(H,15,16).
What are the key properties of N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide?
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 298.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 61239465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).