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

C17H15Cl2NO4S — CID 7116095

IUPAC[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO4S/c18-12-3-1-11(2-4-12)17(21)24-16-10-25(22,23)9-15(16)20-14-7-5-13(19)6-8-14/h1-8,15-16,20H,9-10H2/t15-,16-/m0/s1
InChIKeyDNHHVTUMAAJOKE-HOTGVXAUSA-N
MW400.28 g/mol
LogP3.43
Rot. Bonds4

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

[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (PubChem CID 7116095) has the molecular formula C17H15Cl2NO4S and a molecular weight of 400.28 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
PubChem CID7116095
Molecular FormulaC17H15Cl2NO4S
Molecular Weight400.28 g/mol
Exact Mass399.01
IUPAC Name[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO4S/c18-12-3-1-11(2-4-12)17(21)24-16-10-25(22,23)9-15(16)20-14-7-5-13(19)6-8-14/h1-8,15-16,20H,9-10H2/t15-,16-/m0/s1
InChIKeyDNHHVTUMAAJOKE-HOTGVXAUSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate with MolForge

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Related Compounds

[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 1401007
[4-(4-methoxyanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 3554306
ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
CID 6556767
4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
CID 1260867
cyclohexyl 4-[(4-chlorobenzoyl)amino]benzoate
CID 17128630
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
methyl 4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]benzoate
CID 3359332
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (CID 7116095) is [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is O=C(O[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The InChIKey is DNHHVTUMAAJOKE-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H15Cl2NO4S/c18-12-3-1-11(2-4-12)17(21)24-16-10-25(22,23)9-15(16)20-14-7-5-13(19)6-8-14/h1-8,15-16,20H,9-10H2/t15-,16-/m0/s1.
What are the key properties of [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate has a molecular weight of 400.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 7116095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).