4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide

C20H22ClNO3S — CID 86961557

IUPAC4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(Cl)ccc1C(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C20H22ClNO3S/c1-24-19-12-15(21)5-6-18(19)20(23)22-16-4-2-3-14(11-16)13-26-17-7-9-25-10-8-17/h2-6,11-12,17H,7-10,13H2,1H3,(H,22,23)
InChIKeyIHFXUGLOLZDGQI-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.01
Rot. Bonds6

About 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide

4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide (PubChem CID 86961557) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
PubChem CID86961557
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
SMILESCOc1cc(Cl)ccc1C(=O)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C20H22ClNO3S/c1-24-19-12-15(21)5-6-18(19)20(23)22-16-4-2-3-14(11-16)13-26-17-7-9-25-10-8-17/h2-6,11-12,17H,7-10,13H2,1H3,(H,22,23)
InChIKeyIHFXUGLOLZDGQI-UHFFFAOYSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
CID 86962233
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea
CID 86962699
N-[3-(aminomethyl)phenyl]-5-chloro-2-methoxybenzamide
CID 63254170
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 86961679
N-[3-[[(2S)-butan-2-yl]sulfamoylmethyl]phenyl]-4-chloro-2-methoxybenzamide
CID 97095744
3-(2-ethoxyphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961736
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 119328941
N-(3-chlorophenyl)-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812434
4-chloro-N-[4-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 64794839
4-chloro-N-(4-iodophenyl)-2-methoxybenzamide
CID 47421842
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
CID 97067664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide (CID 86961557) is 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide is COc1cc(Cl)ccc1C(=O)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
The InChIKey is IHFXUGLOLZDGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-24-19-12-15(21)5-6-18(19)20(23)22-16-4-2-3-14(11-16)13-26-17-7-9-25-10-8-17/h2-6,11-12,17H,7-10,13H2,1H3,(H,22,23).
What are the key properties of 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide?
4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide has a molecular weight of 391.92 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 86961557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).