N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide

C13H18N2O4S2 — CID 21209852

IUPACN,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(S(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S2/c1-4-14(5-2)13(16)9-20-12-7-6-10(21(3)19)8-11(12)15(17)18/h6-8H,4-5,9H2,1-3H3
InChIKeyPKAKOLYXWUBYGP-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.29
Rot. Bonds7

About N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide

N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide (PubChem CID 21209852) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide
PubChem CID21209852
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC NameN,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1ccc(S(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4S2/c1-4-14(5-2)13(16)9-20-12-7-6-10(21(3)19)8-11(12)15(17)18/h6-8H,4-5,9H2,1-3H3
InChIKeyPKAKOLYXWUBYGP-UHFFFAOYSA-N
XLogP2.29
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
2-(2-amino-4-iodophenyl)sulfanyl-N,N-diethylacetamide
CID 114233313
2-(2-amino-4-bromophenyl)sulfanyl-N,N-diethylacetamide
CID 43306118
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
N,N-diethyl-2-(2-fluorophenyl)sulfanylacetamide
CID 60623990
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide (CID 21209852) is N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide is CCN(CC)C(=O)CSc1ccc(S(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide?
The InChIKey is PKAKOLYXWUBYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-4-14(5-2)13(16)9-20-12-7-6-10(21(3)19)8-11(12)15(17)18/h6-8H,4-5,9H2,1-3H3.
What are the key properties of N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide?
N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide has a molecular weight of 330.43 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methylsulfinyl-2-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 21209852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).