4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide

C19H19ClFN3O4S — CID 3366335

IUPAC4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide
SMILESCCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClFN3O4S/c1-2-3-8-22-18(25)11-29-17-7-4-12(9-16(17)24(27)28)19(26)23-15-6-5-13(20)10-14(15)21/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,25)(H,23,26)
InChIKeySUFZKJSBNZZBBP-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.65
Rot. Bonds9

About 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide

4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide (PubChem CID 3366335) has the molecular formula C19H19ClFN3O4S and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide
PubChem CID3366335
Molecular FormulaC19H19ClFN3O4S
Molecular Weight439.90 g/mol
Exact Mass439.08
IUPAC Name4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide
SMILESCCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClFN3O4S/c1-2-3-8-22-18(25)11-29-17-7-4-12(9-16(17)24(27)28)19(26)23-15-6-5-13(20)10-14(15)21/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,25)(H,23,26)
InChIKeySUFZKJSBNZZBBP-UHFFFAOYSA-N
XLogP4.65
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.65
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 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide?
The IUPAC name of 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide (CID 3366335) is 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide is CCCCNC(=O)CSc1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide?
The InChIKey is SUFZKJSBNZZBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S/c1-2-3-8-22-18(25)11-29-17-7-4-12(9-16(17)24(27)28)19(26)23-15-6-5-13(20)10-14(15)21/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide?
4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide has a molecular weight of 439.90 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-2-oxoethyl]sulfanyl-N-(4-chloro-2-fluorophenyl)-3-nitrobenzamide is sourced from PubChem (CID 3366335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).