[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate

C18H18ClNO5S — CID 3554306

IUPAC[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESCOc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO5S/c1-24-15-8-6-14(7-9-15)20-16-10-26(22,23)11-17(16)25-18(21)12-2-4-13(19)5-3-12/h2-9,16-17,20H,10-11H2,1H3
InChIKeyLGRQAOZPZCZMGN-UHFFFAOYSA-N
MW395.86 g/mol
LogP2.78
Rot. Bonds5

About [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate

[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (PubChem CID 3554306) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
PubChem CID3554306
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESCOc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO5S/c1-24-15-8-6-14(7-9-15)20-16-10-26(22,23)11-17(16)25-18(21)12-2-4-13(19)5-3-12/h2-9,16-17,20H,10-11H2,1H3
InChIKeyLGRQAOZPZCZMGN-UHFFFAOYSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 1401007
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
N'-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-4-methoxybenzohydrazide
CID 95916046
(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine
CID 7124812
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
methyl 6-chloronaphthalene-2-carboxylate
CID 13384252

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (CID 3554306) is [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The InChIKey is LGRQAOZPZCZMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-24-15-8-6-14(7-9-15)20-16-10-26(22,23)11-17(16)25-18(21)12-2-4-13(19)5-3-12/h2-9,16-17,20H,10-11H2,1H3.
What are the key properties of [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate has a molecular weight of 395.86 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 3554306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).