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

C15H10BrCl4NOS — CID 3089985

IUPAC4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrCl4NOS/c16-10-3-1-9(2-4-10)13(22)21-14(15(18,19)20)23-12-7-5-11(17)6-8-12/h1-8,14H,(H,21,22)
InChIKeyAPLQHKFABMHWHP-UHFFFAOYSA-N
MW474.03 g/mol
LogP6.32
Rot. Bonds4

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

4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 3089985) has the molecular formula C15H10BrCl4NOS and a molecular weight of 474.03 g/mol. Its IUPAC name is 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID3089985
Molecular FormulaC15H10BrCl4NOS
Molecular Weight474.03 g/mol
Exact Mass470.84
IUPAC Name4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrCl4NOS/c16-10-3-1-9(2-4-10)13(22)21-14(15(18,19)20)23-12-7-5-11(17)6-8-12/h1-8,14H,(H,21,22)
InChIKeyAPLQHKFABMHWHP-UHFFFAOYSA-N
XLogP6.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.03
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
CID 3277297
Benzamide, 4-methyl-N-[2,2,2-trichloro-1-[(4-chlorophenyl)thio]ethyl]-
CID 3821210
4-bromo-N-(2-phenylsulfanylethyl)benzamide
CID 2285634
3-Bromo-N-(5-chloro-2-ethylsulfanyl-benzyl)-5-trifluoromethyl-benzamide
CID 117920548
N-{2-[(4-bromophenyl)sulfonyl]ethyl}-2-chlorobenzenecarboxamide
CID 1479193
N-{2-[(4-bromophenyl)sulfonyl]ethyl}-4-chlorobenzenecarboxamide
CID 1479194
2-chloro-N-{2,2,2-trichloro-1-[(4-chlorophenyl)sulfanyl]ethyl}benzamide
CID 4084029
N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
CID 3789556
N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-3-fluorobenzenecarboxamide
CID 3542781
4-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(trifluoromethyl)benzamide
CID 134548650
N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide
CID 54597966
N-[(4-chlorophenylthio)(4-chlorophenyl)methyl]benzamide
CID 129842933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (CID 3089985) is 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is APLQHKFABMHWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl4NOS/c16-10-3-1-9(2-4-10)13(22)21-14(15(18,19)20)23-12-7-5-11(17)6-8-12/h1-8,14H,(H,21,22).
What are the key properties of 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 474.03 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 3089985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).