N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide

C20H16N2O3S2 — CID 1317844

IUPACN-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O3S2/c23-20(14-26-17-4-2-1-3-5-17)21-15-6-10-18(11-7-15)27-19-12-8-16(9-13-19)22(24)25/h1-13H,14H2,(H,21,23)
InChIKeyCYSYDILOMAOEDX-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.48
Rot. Bonds7

About N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide

N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide (PubChem CID 1317844) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
PubChem CID1317844
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC NameN-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
SMILESO=C(CSc1ccccc1)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O3S2/c23-20(14-26-17-4-2-1-3-5-17)21-15-6-10-18(11-7-15)27-19-12-8-16(9-13-19)22(24)25/h1-13H,14H2,(H,21,23)
InChIKeyCYSYDILOMAOEDX-UHFFFAOYSA-N
XLogP5.48
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
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

N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009233
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[4-(2-methoxyphenoxy)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 24529878
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 55810922
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939
2-(4-nitrophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2083460
2-(2-fluorophenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 7965036
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide (CID 1317844) is N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide is O=C(CSc1ccccc1)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide?
The InChIKey is CYSYDILOMAOEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-20(14-26-17-4-2-1-3-5-17)21-15-6-10-18(11-7-15)27-19-12-8-16(9-13-19)22(24)25/h1-13H,14H2,(H,21,23).
What are the key properties of N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide?
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide has a molecular weight of 396.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 1317844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).