N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide

C23H18FN3O4S — CID 55879090

IUPACN-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
SMILESN#CCCCOc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)c1
InChIInChI=1S/C23H18FN3O4S/c24-20-8-1-2-9-22(20)32-21-11-10-17(27(29)30)15-19(21)23(28)26-16-6-5-7-18(14-16)31-13-4-3-12-25/h1-2,5-11,14-15H,3-4,13H2,(H,26,28)
InChIKeyUDXDAVRVPFPAKD-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.82
Rot. Bonds9

About N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide

N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide (PubChem CID 55879090) has the molecular formula C23H18FN3O4S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
PubChem CID55879090
Molecular FormulaC23H18FN3O4S
Molecular Weight451.48 g/mol
Exact Mass451.10
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
SMILESN#CCCCOc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)c1
InChIInChI=1S/C23H18FN3O4S/c24-20-8-1-2-9-22(20)32-21-11-10-17(27(29)30)15-19(21)23(28)26-16-6-5-7-18(14-16)31-13-4-3-12-25/h1-2,5-11,14-15H,3-4,13H2,(H,26,28)
InChIKeyUDXDAVRVPFPAKD-UHFFFAOYSA-N
XLogP5.82
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55878329
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605
N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
CID 35352142
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
N-[3-(3-cyanopropoxy)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112846112
N-[3-(3-cyanopropoxy)phenyl]-2-[2-(dimethylamino)ethoxy]benzamide
CID 55959465
2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide
CID 42396738
2-chloro-5-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 130176587
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
2,2,2-trifluoroethyl N-[3-(3-cyanopropoxy)phenyl]carbamate
CID 65173271
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide (CID 55879090) is N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide is N#CCCCOc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The InChIKey is UDXDAVRVPFPAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S/c24-20-8-1-2-9-22(20)32-21-11-10-17(27(29)30)15-19(21)23(28)26-16-6-5-7-18(14-16)31-13-4-3-12-25/h1-2,5-11,14-15H,3-4,13H2,(H,26,28).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide has a molecular weight of 451.48 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 55879090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).