4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide

C16H13Cl4NO2S — CID 2252645

IUPAC4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)/t15-/m0/s1
InChIKeyMRIRDTYIRGDISF-HNNXBMFYSA-N
MW425.16 g/mol
LogP5.57
Rot. Bonds5

About 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide

4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 2252645) has the molecular formula C16H13Cl4NO2S and a molecular weight of 425.16 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID2252645
Molecular FormulaC16H13Cl4NO2S
Molecular Weight425.16 g/mol
Exact Mass422.94
IUPAC Name4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)/t15-/m0/s1
InChIKeyMRIRDTYIRGDISF-HNNXBMFYSA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.16
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
ethyl N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 3089950
3-methyl-N-[(1R)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]butanamide
CID 2302472
N-[(1S)-2-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 102217695
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
4-chloro-N'-[2-(4-methoxyphenyl)sulfanylacetyl]benzohydrazide
CID 26649394
4-chloro-N-[(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethyl]benzamide
CID 34255344
4-chloro-N-propan-2-ylbenzamide
CID 24045
butyl-[(1S)-2,2,2-trichloro-1-[(4-methoxybenzoyl)amino]ethyl]azanium
CID 7032634
4-chloro-N-[2-(4-methoxyphenyl)-2-oxoacetyl]benzamide
CID 102136458
S-(4-chlorobenzoyl)sulfanyl 4-methoxybenzenecarbothioate
CID 12596573

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (CID 2252645) is 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is COc1ccc(C(=O)N[C@@H](Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is MRIRDTYIRGDISF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 425.16 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 2252645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).