N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide

C16H14Cl3NOS — CID 45142516

IUPACN-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl3NOS/c1-10-2-4-11(5-3-10)15(21)20-16(14(18)19)22-13-8-6-12(17)7-9-13/h2-9,14,16H,1H3,(H,20,21)
InChIKeyFMXFMMGKWJYXJT-UHFFFAOYSA-N
MW374.72 g/mol
LogP5.30
Rot. Bonds5

About N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide

N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide (PubChem CID 45142516) has the molecular formula C16H14Cl3NOS and a molecular weight of 374.72 g/mol. Its IUPAC name is N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
PubChem CID45142516
Molecular FormulaC16H14Cl3NOS
Molecular Weight374.72 g/mol
Exact Mass372.99
IUPAC NameN-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl3NOS/c1-10-2-4-11(5-3-10)15(21)20-16(14(18)19)22-13-8-6-12(17)7-9-13/h2-9,14,16H,1H3,(H,20,21)
InChIKeyFMXFMMGKWJYXJT-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.72
LogP ≤ 55.30
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-[1-chloro-2-(4-chlorophenyl)-2-oxoethyl]-4-methylbenzamide
CID 23583750
methyl N-[(1S)-2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]carbamate
CID 786389
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
2-(4-chlorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 43413028
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
CID 45142517
N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
CID 45142514
N-(3-chlorobutan-2-yl)-4-methylbenzamide
CID 130948827
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
4-chloro-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 841144
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 46763987

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide?
The IUPAC name of N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide (CID 45142516) is N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide?
The canonical SMILES for N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)Cl)cc1.
What is the InChIKey of N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide?
The InChIKey is FMXFMMGKWJYXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NOS/c1-10-2-4-11(5-3-10)15(21)20-16(14(18)19)22-13-8-6-12(17)7-9-13/h2-9,14,16H,1H3,(H,20,21).
What are the key properties of N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide?
N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide has a molecular weight of 374.72 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide is sourced from PubChem (CID 45142516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).