N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide

C13H17BrClNO2S — CID 114171426

IUPACN-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCOCCBr)c1
InChIInChI=1S/C13H17BrClNO2S/c1-19-10-3-4-12(15)11(9-10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyBNCFTJKXCDTMMR-UHFFFAOYSA-N
MW366.71 g/mol
LogP3.59
Rot. Bonds8

About N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide

N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide (PubChem CID 114171426) has the molecular formula C13H17BrClNO2S and a molecular weight of 366.71 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
PubChem CID114171426
Molecular FormulaC13H17BrClNO2S
Molecular Weight366.71 g/mol
Exact Mass364.99
IUPAC NameN-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCCOCCBr)c1
InChIInChI=1S/C13H17BrClNO2S/c1-19-10-3-4-12(15)11(9-10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17)
InChIKeyBNCFTJKXCDTMMR-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.71
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(5-bromo-4-methylpentyl)-2-chloro-5-methylsulfanylbenzamide
CID 106157274
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
CID 107319089
N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide
CID 106307690
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-[3-(2-bromoethoxy)propyl]-2-chloro-3-fluorobenzamide
CID 114171447
N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
CID 114171496
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
CID 113236475
N-[3-(2-bromoethoxy)propyl]-2,5-difluorobenzamide
CID 106307478
N-(3-butoxypropyl)-2-chloro-5-hydroxybenzamide
CID 106502163
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide (CID 114171426) is N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCCCOCCBr)c1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide?
The InChIKey is BNCFTJKXCDTMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2S/c1-19-10-3-4-12(15)11(9-10)13(17)16-6-2-7-18-8-5-14/h3-4,9H,2,5-8H2,1H3,(H,16,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide?
N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide has a molecular weight of 366.71 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 114171426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).