N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide

C17H17Cl2NOS — CID 45142514

IUPACN-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(SCc2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C17H17Cl2NOS/c1-12-7-9-14(10-8-12)16(21)20-17(15(18)19)22-11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,20,21)
InChIKeyRPAGMXSRLNXPQX-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.79
Rot. Bonds6

About N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide

N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide (PubChem CID 45142514) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
PubChem CID45142514
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC NameN-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(SCc2ccccc2)C(Cl)Cl)cc1
InChIInChI=1S/C17H17Cl2NOS/c1-12-7-9-14(10-8-12)16(21)20-17(15(18)19)22-11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,20,21)
InChIKeyRPAGMXSRLNXPQX-UHFFFAOYSA-N
XLogP4.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.79
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

methyl 2-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]sulfanylacetate
CID 45142517
N-[(1S)-2,2-dichloro-1-[(2-phenylacetyl)amino]ethyl]-4-methylbenzamide
CID 98209072
methyl 2-[(1R)-1-benzamido-2,2-dichloroethyl]sulfanylacetate
CID 98207086
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-(phenylsulfanylmethyl)benzamide
CID 28632234
N-[(1S)-2,2-dichloro-1-phenylethyl]-4-methylbenzamide
CID 2303417
N-[2,2-dichloro-1-[(4-methylbenzoyl)amino]ethyl]-4-methylbenzamide
CID 1115971
N-[2,2-dichloro-1-(4-chlorophenyl)sulfanylethyl]-4-methylbenzamide
CID 45142516
N-[1-hydroxy-2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 3598985
N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide
CID 132932637
benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4225844
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 46763987
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide?
The IUPAC name of N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide (CID 45142514) is N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide.
What is the SMILES notation for N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide?
The canonical SMILES for N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide is Cc1ccc(C(=O)NC(SCc2ccccc2)C(Cl)Cl)cc1.
What is the InChIKey of N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide?
The InChIKey is RPAGMXSRLNXPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-12-7-9-14(10-8-12)16(21)20-17(15(18)19)22-11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,20,21).
What are the key properties of N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide?
N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide has a molecular weight of 354.30 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfanyl-2,2-dichloroethyl)-4-methylbenzamide is sourced from PubChem (CID 45142514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).