(4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate

C17H16ClNO4S — CID 3554301

IUPAC(4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate
SMILESO=C(OC1CS(=O)(=O)CC1Nc1ccccc1)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
InChIKeyMUSGORRFQZLUHF-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.77
Rot. Bonds4

About (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate

(4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate (PubChem CID 3554301) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate
PubChem CID3554301
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name(4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate
SMILESO=C(OC1CS(=O)(=O)CC1Nc1ccccc1)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
InChIKeyMUSGORRFQZLUHF-UHFFFAOYSA-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

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Related Compounds

4-[(4-Chlorobenzoyl)(3-methylphenyl)amino]-1,1-dioxidotetrahydro-3-thienyl 4-chlorobenzoate
CID 2857205
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 4320222
[(3R,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
CID 1401005
[(3R,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 1401016
[4-(4-Chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 3490231
1,1-Dioxo-4-(phenylamino)thiolan-3-yl 4-fluorobenzoate
CID 3554300
[(3S,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
CID 6556399
[(3S,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 6556405
[(3S,4R)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
CID 6984507
[(3R,4S)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 6984513
[(3R,4S)-4-anilino-1,1-dioxothiolan-3-yl] 4-fluorobenzoate
CID 7116084
[(3S,4R)-4-(4-chloroanilino)-1,1-dioxothiolan-3-yl] 2-fluorobenzoate
CID 7116092

Frequently Asked Questions

What is the IUPAC name of (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate?
The IUPAC name of (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate (CID 3554301) is (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate.
What is the SMILES notation for (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate?
The canonical SMILES for (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate is O=C(OC1CS(=O)(=O)CC1Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate?
The InChIKey is MUSGORRFQZLUHF-UHFFFAOYSA-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.
What are the key properties of (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate?
(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 (4-anilino-1,1-dioxothiolan-3-yl) 4-chlorobenzoate is sourced from PubChem (CID 3554301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).