N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide

C19H15BrN2O3S — CID 134058100

IUPACN-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H15BrN2O3S/c20-17-10-15(22(24)25)8-9-18(17)21-19(23)12-26-11-14-6-3-5-13-4-1-2-7-16(13)14/h1-10H,11-12H2,(H,21,23)
InChIKeyBZIVKQHGMWMEFB-UHFFFAOYSA-N
MW431.31 g/mol
LogP5.38
Rot. Bonds6

About N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide

N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide (PubChem CID 134058100) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
PubChem CID134058100
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
SMILESO=C(CSCc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C19H15BrN2O3S/c20-17-10-15(22(24)25)8-9-18(17)21-19(23)12-26-11-14-6-3-5-13-4-1-2-7-16(13)14/h1-10H,11-12H2,(H,21,23)
InChIKeyBZIVKQHGMWMEFB-UHFFFAOYSA-N
XLogP5.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide
CID 17296537
N-(2-bromo-4-nitrophenyl)-2-phenylsulfanylacetamide
CID 4173915
N-(2-chloro-5-nitrophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 17359160
N-(2-bromo-4-nitrophenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 3439349
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
methyl 3-methyl-4-[[2-(naphthalen-1-ylmethylsulfanyl)acetyl]amino]benzoate
CID 17360507
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
N-(2-bromo-4-nitrophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 27215844
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235002
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
2-[(Z)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6967325

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide (CID 134058100) is N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide is O=C(CSCc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide?
The InChIKey is BZIVKQHGMWMEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c20-17-10-15(22(24)25)8-9-18(17)21-19(23)12-26-11-14-6-3-5-13-4-1-2-7-16(13)14/h1-10H,11-12H2,(H,21,23).
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide?
N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide has a molecular weight of 431.31 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-(naphthalen-1-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 134058100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).