4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide

C21H19Br2NO2S — CID 3484465

IUPAC4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide
SMILESCOc1ccc2cc(Br)ccc2c1CSCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19Br2NO2S/c1-26-20-9-4-15-12-17(23)7-8-18(15)19(20)13-27-11-10-24-21(25)14-2-5-16(22)6-3-14/h2-9,12H,10-11,13H2,1H3,(H,24,25)
InChIKeyFQRVJVKYBIPHEX-UHFFFAOYSA-N
MW509.26 g/mol
LogP6.04
Rot. Bonds7

About 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide

4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide (PubChem CID 3484465) has the molecular formula C21H19Br2NO2S and a molecular weight of 509.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide
PubChem CID3484465
Molecular FormulaC21H19Br2NO2S
Molecular Weight509.26 g/mol
Exact Mass506.95
IUPAC Name4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide
SMILESCOc1ccc2cc(Br)ccc2c1CSCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H19Br2NO2S/c1-26-20-9-4-15-12-17(23)7-8-18(15)19(20)13-27-11-10-24-21(25)14-2-5-16(22)6-3-14/h2-9,12H,10-11,13H2,1H3,(H,24,25)
InChIKeyFQRVJVKYBIPHEX-UHFFFAOYSA-N
XLogP6.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.26
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide
CID 3484468
3-bromo-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-4-methoxybenzamide
CID 18113807
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 2234260
5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid
CID 3484079
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
N-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2,2-diphenylacetamide
CID 3480217
2-(6-bromo-2-methoxynaphthalen-1-yl)-N,N-diethylacetamide
CID 1034200
6-bromo-2-methoxy-1-methylnaphthalene;(6-bromo-2-methoxynaphthalen-1-yl)methanol
CID 70197174
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601
N-[2-[(4-bromobenzoyl)amino]ethyl]-3,5-dimethoxybenzamide
CID 108539326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide (CID 3484465) is 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide is COc1ccc2cc(Br)ccc2c1CSCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide?
The InChIKey is FQRVJVKYBIPHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO2S/c1-26-20-9-4-15-12-17(23)7-8-18(15)19(20)13-27-11-10-24-21(25)14-2-5-16(22)6-3-14/h2-9,12H,10-11,13H2,1H3,(H,24,25).
What are the key properties of 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide?
4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide has a molecular weight of 509.26 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 3484465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).