N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide

C20H21ClFN3O4S — CID 3366336

IUPACN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide
SMILESCCCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClFN3O4S/c1-2-3-4-9-23-19(26)12-30-18-8-5-13(10-17(18)25(28)29)20(27)24-16-7-6-14(21)11-15(16)22/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyFVDCNYFCEPICFM-UHFFFAOYSA-N
MW453.92 g/mol
LogP5.04
Rot. Bonds10

About N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide

N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide (PubChem CID 3366336) has the molecular formula C20H21ClFN3O4S and a molecular weight of 453.92 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide
PubChem CID3366336
Molecular FormulaC20H21ClFN3O4S
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide
SMILESCCCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClFN3O4S/c1-2-3-4-9-23-19(26)12-30-18-8-5-13(10-17(18)25(28)29)20(27)24-16-7-6-14(21)11-15(16)22/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,26)(H,24,27)
InChIKeyFVDCNYFCEPICFM-UHFFFAOYSA-N
XLogP5.04
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide (CID 3366336) is N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide is CCCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide?
The InChIKey is FVDCNYFCEPICFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4S/c1-2-3-4-9-23-19(26)12-30-18-8-5-13(10-17(18)25(28)29)20(27)24-16-7-6-14(21)11-15(16)22/h5-8,10-11H,2-4,9,12H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide?
N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide has a molecular weight of 453.92 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-3-nitro-4-[2-oxo-2-(pentylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 3366336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).