N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide

C19H20ClNO2S2 — CID 8743375

IUPACN-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide
SMILESO=C(NCCOc1ccc(Cl)cc1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H20ClNO2S2/c20-16-6-8-17(9-7-16)23-11-10-21-18(22)14-2-4-15(5-3-14)19-24-12-1-13-25-19/h2-9,19H,1,10-13H2,(H,21,22)
InChIKeyXBDSZKGPCGLGOB-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.02
Rot. Bonds6

About N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide

N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide (PubChem CID 8743375) has the molecular formula C19H20ClNO2S2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide
PubChem CID8743375
Molecular FormulaC19H20ClNO2S2
Molecular Weight393.96 g/mol
Exact Mass393.06
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide
SMILESO=C(NCCOc1ccc(Cl)cc1)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H20ClNO2S2/c20-16-6-8-17(9-7-16)23-11-10-21-18(22)14-2-4-15(5-3-14)19-24-12-1-13-25-19/h2-9,19H,1,10-13H2,(H,21,22)
InChIKeyXBDSZKGPCGLGOB-UHFFFAOYSA-N
XLogP5.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802
ethyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097624
N-(5-chloro-2-pyridinyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55436153
4-[3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]benzamide
CID 133244717
4-chloro-N-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 9022553
4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 8744638
N-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]benzamide
CID 27861644
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide (CID 8743375) is N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide is O=C(NCCOc1ccc(Cl)cc1)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide?
The InChIKey is XBDSZKGPCGLGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S2/c20-16-6-8-17(9-7-16)23-11-10-21-18(22)14-2-4-15(5-3-14)19-24-12-1-13-25-19/h2-9,19H,1,10-13H2,(H,21,22).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide?
N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide has a molecular weight of 393.96 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-4-(1,3-dithian-2-yl)benzamide is sourced from PubChem (CID 8743375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).