2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide

C16H14ClNO2S — CID 107028267

IUPAC2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide
SMILESO=C(NC1CCOc2ccccc21)c1cc(S)ccc1Cl
InChIInChI=1S/C16H14ClNO2S/c17-13-6-5-10(21)9-12(13)16(19)18-14-7-8-20-15-4-2-1-3-11(14)15/h1-6,9,14,21H,7-8H2,(H,18,19)
InChIKeyZZZFVTOKCHNKEH-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.88
Rot. Bonds2

About 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide

2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide (PubChem CID 107028267) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide
PubChem CID107028267
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide
SMILESO=C(NC1CCOc2ccccc21)c1cc(S)ccc1Cl
InChIInChI=1S/C16H14ClNO2S/c17-13-6-5-10(21)9-12(13)16(19)18-14-7-8-20-15-4-2-1-3-11(14)15/h1-6,9,14,21H,7-8H2,(H,18,19)
InChIKeyZZZFVTOKCHNKEH-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-(dimethylsulfamoyl)benzamide
CID 18115177
3,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46813722
N-(3,4-dihydro-2H-chromen-4-yl)-2-fluorobenzamide
CID 18193126
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
N-(2,3-dihydro-1-benzofuran-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030521
4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylsulfonylbenzamide
CID 18193131
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-6-fluorobenzamide
CID 51173221
2-chloro-N-[3-(3,4-dihydro-2H-chromen-4-ylamino)-3-oxopropyl]benzamide
CID 17468818
(E)-3-(2-chlorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 108757177
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
2-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-5-nitrobenzamide
CID 108742234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide (CID 107028267) is 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide is O=C(NC1CCOc2ccccc21)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide?
The InChIKey is ZZZFVTOKCHNKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-13-6-5-10(21)9-12(13)16(19)18-14-7-8-20-15-4-2-1-3-11(14)15/h1-6,9,14,21H,7-8H2,(H,18,19).
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide?
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide has a molecular weight of 319.81 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107028267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).