N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide

C20H16N2O4S — CID 2389976

IUPACN-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O4S/c1-26-16-10-6-14(7-11-16)21-20(23)18-4-2-3-5-19(18)27-17-12-8-15(9-13-17)22(24)25/h2-13H,1H3,(H,21,23)
InChIKeyXFVCCLKVEYUKLI-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.01
Rot. Bonds6

About N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide

N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide (PubChem CID 2389976) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
PubChem CID2389976
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16N2O4S/c1-26-16-10-6-14(7-11-16)21-20(23)18-4-2-3-5-19(18)27-17-12-8-15(9-13-17)22(24)25/h2-13H,1H3,(H,21,23)
InChIKeyXFVCCLKVEYUKLI-UHFFFAOYSA-N
XLogP5.01
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.01
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-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-(2-cyanophenyl)sulfanyl-N-(4-methoxyphenyl)benzamide
CID 3670324
2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
CID 70867902
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
2-ethylsulfanyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 579627
2-hydroxy-5-methoxy-N-(4-nitrophenyl)benzamide
CID 10968180
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
2-iodo-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 60619486
N-[4-[4-(4-methoxyanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83275222
N-(4-methoxyphenyl)-5-nitro-2-propan-2-yloxybenzamide
CID 139678187
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide (CID 2389976) is N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide is COc1ccc(NC(=O)c2ccccc2Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
The InChIKey is XFVCCLKVEYUKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-26-16-10-6-14(7-11-16)21-20(23)18-4-2-3-5-19(18)27-17-12-8-15(9-13-17)22(24)25/h2-13H,1H3,(H,21,23).
What are the key properties of N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide?
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide has a molecular weight of 380.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide is sourced from PubChem (CID 2389976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).