2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide

C17H18N2O3S — CID 23858683

IUPAC2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-12-8-9-15(19(21)22)10-16(12)18-17(20)13(2)23-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyDHDWNRUOBZIPMT-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.16
Rot. Bonds6

About 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide

2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 23858683) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID23858683
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-12-8-9-15(19(21)22)10-16(12)18-17(20)13(2)23-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyDHDWNRUOBZIPMT-UHFFFAOYSA-N
XLogP4.16
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.16
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-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
CID 7258544
2-acetamido-N-(2-methyl-5-nitrophenyl)propanamide
CID 78783908
(2R)-2-(2-ethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 99951167
2-(2-benzylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 42070489

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide (CID 23858683) is 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is DHDWNRUOBZIPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-8-9-15(19(21)22)10-16(12)18-17(20)13(2)23-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,18,20).
What are the key properties of 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 330.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 23858683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).