N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C19H20N2O4S2 — CID 7744172

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCc1cc(NC(=O)COc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H20N2O4S2/c1-12-9-16(17(21(23)24)10-13(12)2)20-18(22)11-25-15-5-3-14(4-6-15)19-26-7-8-27-19/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,22)
InChIKeyDQEJRJUNOVXNQG-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.71
Rot. Bonds6

About N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 7744172) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID7744172
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCc1cc(NC(=O)COc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H20N2O4S2/c1-12-9-16(17(21(23)24)10-13(12)2)20-18(22)11-25-15-5-3-14(4-6-15)19-26-7-8-27-19/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,22)
InChIKeyDQEJRJUNOVXNQG-UHFFFAOYSA-N
XLogP4.71
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9404960
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(4-fluoro-2-methylphenyl)acetamide
CID 9428504
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(2-methoxyphenyl)acetamide
CID 17397411
N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7556246
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744080
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
CID 26285619
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 26380529
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744175
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137057697

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 7744172) is N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is Cc1cc(NC(=O)COc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is DQEJRJUNOVXNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-12-9-16(17(21(23)24)10-13(12)2)20-18(22)11-25-15-5-3-14(4-6-15)19-26-7-8-27-19/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,20,22).
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 404.51 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 7744172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).