N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide

C13H18ClNO2S — CID 114163276

IUPACN-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H18ClNO2S/c1-17-9-11(14)7-8-15-13(16)10-3-5-12(18-2)6-4-10/h3-6,11H,7-9H2,1-2H3,(H,15,16)
InChIKeyHRUKEKOMONKUQW-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.78
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide

N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide (PubChem CID 114163276) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
PubChem CID114163276
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC NameN-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(SC)cc1
InChIInChI=1S/C13H18ClNO2S/c1-17-9-11(14)7-8-15-13(16)10-3-5-12(18-2)6-4-10/h3-6,11H,7-9H2,1-2H3,(H,15,16)
InChIKeyHRUKEKOMONKUQW-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
CID 114163209
N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide
CID 106244040
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(4-chloropentyl)-4-methylsulfanylbenzamide
CID 106130096
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
CID 106244636
4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
CID 106243738
N-(5-hydroxy-4-methylpentyl)-4-methylsulfanylbenzamide
CID 103861588
N-(3-chloro-4-methoxybutyl)-5-iodothiophene-3-carboxamide
CID 106244389
N-(3-chloro-4-methoxybutyl)-3-(difluoromethoxy)benzamide
CID 106243639
N-(2,2-dimethoxyethyl)-4-methylsulfanylbenzamide
CID 79214484

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide (CID 114163276) is N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide is COCC(Cl)CCNC(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide?
The InChIKey is HRUKEKOMONKUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-17-9-11(14)7-8-15-13(16)10-3-5-12(18-2)6-4-10/h3-6,11H,7-9H2,1-2H3,(H,15,16).
What are the key properties of N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide?
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide has a molecular weight of 287.81 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 114163276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).