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

C17H16ClNO4S — CID 1401007

IUPAC[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1CS(=O)(=O)C[C@H]1Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO4S/c18-13-8-6-12(7-9-13)17(20)23-16-11-24(21,22)10-15(16)19-14-4-2-1-3-5-14/h1-9,15-16,19H,10-11H2/t15-,16+/m1/s1
InChIKeyMUSGORRFQZLUHF-CVEARBPZSA-N
MW365.84 g/mol
LogP2.77
Rot. Bonds4

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

[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (PubChem CID 1401007) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
PubChem CID1401007
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1CS(=O)(=O)C[C@H]1Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO4S/c18-13-8-6-12(7-9-13)17(20)23-16-11-24(21,22)10-15(16)19-14-4-2-1-3-5-14/h1-9,15-16,19H,10-11H2/t15-,16+/m1/s1
InChIKeyMUSGORRFQZLUHF-CVEARBPZSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 4-chlorobenzoate
CID 7116095
4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311
(3R,4R)-4-anilino-1,1-dioxothiolane-3-sulfonic acid
CID 40547544
ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
CID 6556767
1-[(3R,4R)-1,1-dioxo-4-(phenylcarbamoylamino)thiolan-3-yl]-3-phenylurea
CID 7721133
[4-[benzoyl(benzyl)amino]-1,1-dioxothiolan-3-yl] benzoate
CID 21204289
(7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl) 4-chlorobenzoate
CID 4311185
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl] 4-chlorobenzoate
CID 90679033
[(3S,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl] N-(4-chlorophenyl)carbamate
CID 1260867
[(2S,3R,5S)-5-chloro-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11407758
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The IUPAC name of [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate (CID 1401007) is [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is O=C(O[C@H]1CS(=O)(=O)C[C@H]1Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
The InChIKey is MUSGORRFQZLUHF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c18-13-8-6-12(7-9-13)17(20)23-16-11-24(21,22)10-15(16)19-14-4-2-1-3-5-14/h1-9,15-16,19H,10-11H2/t15-,16+/m1/s1.
What are the key properties of [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate?
[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate has a molecular weight of 365.84 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 1401007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).