N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide

C20H16N2O4S — CID 67040761

IUPACN-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide
SMILESCc1cc([N+](=O)[O-])c(Sc2ccc(O)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c1-13-11-18(22(25)26)19(27-16-9-7-15(23)8-10-16)12-17(13)21-20(24)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,21,24)
InChIKeyMNVSGTVLPUVBKG-UHFFFAOYSA-N
MW380.43 g/mol
LogP5.01
Rot. Bonds5

About N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide

N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide (PubChem CID 67040761) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide.

Molecular Properties

Compound NameN-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide
PubChem CID67040761
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC NameN-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide
SMILESCc1cc([N+](=O)[O-])c(Sc2ccc(O)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C20H16N2O4S/c1-13-11-18(22(25)26)19(27-16-9-7-15(23)8-10-16)12-17(13)21-20(24)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,21,24)
InChIKeyMNVSGTVLPUVBKG-UHFFFAOYSA-N
XLogP5.01
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide?
The IUPAC name of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide (CID 67040761) is N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide.
What is the SMILES notation for N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide?
The canonical SMILES for N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide is Cc1cc([N+](=O)[O-])c(Sc2ccc(O)cc2)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide?
The InChIKey is MNVSGTVLPUVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-13-11-18(22(25)26)19(27-16-9-7-15(23)8-10-16)12-17(13)21-20(24)14-5-3-2-4-6-14/h2-12,23H,1H3,(H,21,24).
What are the key properties of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide?
N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide has a molecular weight of 380.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]benzamide is sourced from PubChem (CID 67040761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).