N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide

C21H18BrN3O6S — CID 3484468

IUPACN-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc2cc(Br)ccc2c1CSCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H18BrN3O6S/c1-31-20-5-2-13-8-15(22)3-4-18(13)19(20)12-32-7-6-23-21(26)14-9-16(24(27)28)11-17(10-14)25(29)30/h2-5,8-11H,6-7,12H2,1H3,(H,23,26)
InChIKeyYVLFTCDAOOXISL-UHFFFAOYSA-N
MW520.36 g/mol
LogP5.09
Rot. Bonds9

About N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide

N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide (PubChem CID 3484468) has the molecular formula C21H18BrN3O6S and a molecular weight of 520.36 g/mol. Its IUPAC name is N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide
PubChem CID3484468
Molecular FormulaC21H18BrN3O6S
Molecular Weight520.36 g/mol
Exact Mass519.01
IUPAC NameN-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide
SMILESCOc1ccc2cc(Br)ccc2c1CSCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H18BrN3O6S/c1-31-20-5-2-13-8-15(22)3-4-18(13)19(20)12-32-7-6-23-21(26)14-9-16(24(27)28)11-17(10-14)25(29)30/h2-5,8-11H,6-7,12H2,1H3,(H,23,26)
InChIKeyYVLFTCDAOOXISL-UHFFFAOYSA-N
XLogP5.09
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]benzamide
CID 3484465
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3,5-dinitrobenzohydrazide
CID 3355476
N-(3-bromo-4-methoxyphenyl)-3,5-dinitrobenzamide
CID 3548718
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(2,4-dimethyl-6-nitrophenyl)acetamide
CID 4729731
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2979247
5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid
CID 3484079
2-(6-bromo-2-methoxynaphthalen-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 2234260
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide (CID 3484468) is N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide is COc1ccc2cc(Br)ccc2c1CSCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide?
The InChIKey is YVLFTCDAOOXISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O6S/c1-31-20-5-2-13-8-15(22)3-4-18(13)19(20)12-32-7-6-23-21(26)14-9-16(24(27)28)11-17(10-14)25(29)30/h2-5,8-11H,6-7,12H2,1H3,(H,23,26).
What are the key properties of N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide?
N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide has a molecular weight of 520.36 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 3484468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).