4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide

C17H16Cl3NO4S — CID 18560772

IUPAC4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16Cl3NO4S/c1-11-3-9-14(10-4-11)26(23,24)16(17(18,19)20)21-15(22)12-5-7-13(25-2)8-6-12/h3-10,16H,1-2H3,(H,21,22)
InChIKeyXWXUWYZHBNBXIE-UHFFFAOYSA-N
MW436.74 g/mol
LogP3.90
Rot. Bonds5

About 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide

4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide (PubChem CID 18560772) has the molecular formula C17H16Cl3NO4S and a molecular weight of 436.74 g/mol. Its IUPAC name is 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
PubChem CID18560772
Molecular FormulaC17H16Cl3NO4S
Molecular Weight436.74 g/mol
Exact Mass434.99
IUPAC Name4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16Cl3NO4S/c1-11-3-9-14(10-4-11)26(23,24)16(17(18,19)20)21-15(22)12-5-7-13(25-2)8-6-12/h3-10,16H,1-2H3,(H,21,22)
InChIKeyXWXUWYZHBNBXIE-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
N-[(1S)-2,2-dichloro-1-(4-methylphenyl)sulfonylethyl]-4-methylbenzamide
CID 98328936
4-methoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 95179251
4-methoxy-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 26174053
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681084
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methylbenzamide
CID 9156766
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
4-methyl-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 7032006
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2,2-bis(4-methoxyphenyl)ethenyl]-4-methylbenzenesulfonamide
CID 122398695

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide (CID 18560772) is 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide is COc1ccc(C(=O)NC(C(Cl)(Cl)Cl)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
The InChIKey is XWXUWYZHBNBXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO4S/c1-11-3-9-14(10-4-11)26(23,24)16(17(18,19)20)21-15(22)12-5-7-13(25-2)8-6-12/h3-10,16H,1-2H3,(H,21,22).
What are the key properties of 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide?
4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide has a molecular weight of 436.74 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide is sourced from PubChem (CID 18560772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).