3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one

C21H16ClNO2S — CID 2818594

IUPAC3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2SCc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C21H16ClNO2S/c22-17-10-4-1-7-14(17)13-26-19-12-6-5-11-18(19)23-20-15-8-2-3-9-16(15)21(24)25-20/h1-12,20,23H,13H2
InChIKeyZJOATHLJOLIESV-UHFFFAOYSA-N
MW381.88 g/mol
LogP5.91
Rot. Bonds5

About 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one

3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 2818594) has the molecular formula C21H16ClNO2S and a molecular weight of 381.88 g/mol. Its IUPAC name is 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one
PubChem CID2818594
Molecular FormulaC21H16ClNO2S
Molecular Weight381.88 g/mol
Exact Mass381.06
IUPAC Name3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2SCc2ccccc2Cl)c2ccccc21
InChIInChI=1S/C21H16ClNO2S/c22-17-10-4-1-7-14(17)13-26-19-12-6-5-11-18(19)23-20-15-8-2-3-9-16(15)21(24)25-20/h1-12,20,23H,13H2
InChIKeyZJOATHLJOLIESV-UHFFFAOYSA-N
XLogP5.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
(3S)-3-(3,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 6929260
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810
2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 139074477
(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
CID 706028
(3S)-3-(3-chloro-4-fluoroanilino)-3H-2-benzofuran-1-one
CID 706007
3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
3-[4-chloro-3-(trifluoromethyl)anilino]-3H-2-benzofuran-1-one
CID 5141203
3-(4-ethylanilino)-3H-2-benzofuran-1-one
CID 3152809
3-[6-[(3-oxo-1H-2-benzofuran-1-yl)amino]hexylamino]-3H-2-benzofuran-1-one
CID 154128463
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]acetamide
CID 135442513
3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560468

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one (CID 2818594) is 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one is O=C1OC(Nc2ccccc2SCc2ccccc2Cl)c2ccccc21.
What is the InChIKey of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is ZJOATHLJOLIESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2S/c22-17-10-4-1-7-14(17)13-26-19-12-6-5-11-18(19)23-20-15-8-2-3-9-16(15)21(24)25-20/h1-12,20,23H,13H2.
What are the key properties of 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one?
3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 381.88 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chlorophenyl)methylsulfanyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 2818594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).