N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide

C21H18N2O4S — CID 1262392

IUPACN-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-15(24)22-17-4-8-19(9-5-17)27-14-16-2-10-20(11-3-16)28-21-12-6-18(7-13-21)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyPJBGQGLOVIKGCM-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.28
Rot. Bonds7

About N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide

N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide (PubChem CID 1262392) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide
PubChem CID1262392
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C21H18N2O4S/c1-15(24)22-17-4-8-19(9-5-17)27-14-16-2-10-20(11-3-16)28-21-12-6-18(7-13-21)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyPJBGQGLOVIKGCM-UHFFFAOYSA-N
XLogP5.28
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.28
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-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
CID 60529148
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
N-[4-[(4-nitrophenyl)methoxy]phenyl]formamide
CID 134324420
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide (CID 1262392) is N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide?
The InChIKey is PJBGQGLOVIKGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-15(24)22-17-4-8-19(9-5-17)27-14-16-2-10-20(11-3-16)28-21-12-6-18(7-13-21)23(25)26/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide?
N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide has a molecular weight of 394.45 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide is sourced from PubChem (CID 1262392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).