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

C21H18N2O4S — CID 67041085

IUPACN-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide
SMILESCc1cc([N+](=O)[O-])c(Sc2ccc(O)cc2)cc1NC(=O)Cc1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-14-11-19(23(26)27)20(28-17-9-7-16(24)8-10-17)13-18(14)22-21(25)12-15-5-3-2-4-6-15/h2-11,13,24H,12H2,1H3,(H,22,25)
InChIKeyYRHHXNRIJYNPEK-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.94
Rot. Bonds6

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

N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide (PubChem CID 67041085) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide
PubChem CID67041085
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide
SMILESCc1cc([N+](=O)[O-])c(Sc2ccc(O)cc2)cc1NC(=O)Cc1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-14-11-19(23(26)27)20(28-17-9-7-16(24)8-10-17)13-18(14)22-21(25)12-15-5-3-2-4-6-15/h2-11,13,24H,12H2,1H3,(H,22,25)
InChIKeyYRHHXNRIJYNPEK-UHFFFAOYSA-N
XLogP4.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.94
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]-2-phenylacetamide?
The IUPAC name of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide (CID 67041085) is N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide?
The canonical SMILES for N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide is Cc1cc([N+](=O)[O-])c(Sc2ccc(O)cc2)cc1NC(=O)Cc1ccccc1.
What is the InChIKey of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide?
The InChIKey is YRHHXNRIJYNPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-14-11-19(23(26)27)20(28-17-9-7-16(24)8-10-17)13-18(14)22-21(25)12-15-5-3-2-4-6-15/h2-11,13,24H,12H2,1H3,(H,22,25).
What are the key properties of N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide?
N-[5-(4-hydroxyphenyl)sulfanyl-2-methyl-4-nitrophenyl]-2-phenylacetamide has a molecular weight of 394.45 g/mol, XLogP of 4.94, 6 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]-2-phenylacetamide is sourced from PubChem (CID 67041085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).