N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide

C17H18N2O4S — CID 60529148

IUPACN-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-13(20)18-14-3-9-17(10-4-14)24-12-2-11-23-16-7-5-15(6-8-16)19(21)22/h3-10H,2,11-12H2,1H3,(H,18,20)
InChIKeyCJDKVZBUYFDHDI-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.11
Rot. Bonds8

About N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide

N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide (PubChem CID 60529148) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
PubChem CID60529148
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(SCCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4S/c1-13(20)18-14-3-9-17(10-4-14)24-12-2-11-23-16-7-5-15(6-8-16)19(21)22/h3-10H,2,11-12H2,1H3,(H,18,20)
InChIKeyCJDKVZBUYFDHDI-UHFFFAOYSA-N
XLogP4.11
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)sulfanylphenyl]methoxy]phenyl]acetamide
CID 1262392
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
1-butylsulfanyl-4-nitrobenzene
CID 12617397
N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide (CID 60529148) is N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(SCCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide?
The InChIKey is CJDKVZBUYFDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-13(20)18-14-3-9-17(10-4-14)24-12-2-11-23-16-7-5-15(6-8-16)19(21)22/h3-10H,2,11-12H2,1H3,(H,18,20).
What are the key properties of N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide?
N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 60529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).