2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide

C14H19Cl2NOS — CID 113272456

IUPAC2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC(CCl)CC(C)C)c1
InChIInChI=1S/C14H19Cl2NOS/c1-9(2)6-10(8-15)17-14(18)12-7-11(19-3)4-5-13(12)16/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18)
InChIKeyQJQMKMKYQCWHMZ-UHFFFAOYSA-N
MW320.29 g/mol
LogP4.45
Rot. Bonds6

About 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide

2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide (PubChem CID 113272456) has the molecular formula C14H19Cl2NOS and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
PubChem CID113272456
Molecular FormulaC14H19Cl2NOS
Molecular Weight320.29 g/mol
Exact Mass319.06
IUPAC Name2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NC(CCl)CC(C)C)c1
InChIInChI=1S/C14H19Cl2NOS/c1-9(2)6-10(8-15)17-14(18)12-7-11(19-3)4-5-13(12)16/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18)
InChIKeyQJQMKMKYQCWHMZ-UHFFFAOYSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-2-chloro-5-methylsulfanylbenzamide;hydrochloride
CID 119587581
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
N-[(2R)-1-aminopropan-2-yl]-2-chloro-5-methylsulfanylbenzamide
CID 104872927
N-(1-aminopentan-2-yl)-2-chloro-5-methylsulfanylbenzamide
CID 65191370
N-(1-chloro-4-methylpentan-2-yl)-2,5-difluorobenzamide
CID 113272540
N-(1-aminohexan-2-yl)-2-chloro-5-methylsulfanylbenzamide;hydrochloride
CID 119667367
2-chloro-5-methylsulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716393
tert-butyl (2R)-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]propanoate
CID 80999862
2-bromo-N-(1-chloro-4-methylpentan-2-yl)-4-fluorobenzamide
CID 114300908
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
2,4-dibromo-N-(1-chloro-4-methylpentan-2-yl)benzamide
CID 107941159

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide (CID 113272456) is 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NC(CCl)CC(C)C)c1.
What is the InChIKey of 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide?
The InChIKey is QJQMKMKYQCWHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NOS/c1-9(2)6-10(8-15)17-14(18)12-7-11(19-3)4-5-13(12)16/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide?
2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide has a molecular weight of 320.29 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-chloro-4-methylpentan-2-yl)-5-methylsulfanylbenzamide is sourced from PubChem (CID 113272456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).