N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

C19H17ClFN3O4S — CID 3366332

IUPACN-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(SCC(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClFN3O4S/c20-13-4-5-15(14(21)10-13)22-19(26)12-3-6-17(16(9-12)24(27)28)29-11-18(25)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,26)
InChIKeyUIWHISUHGPZRTQ-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.35
Rot. Bonds6

About N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide

N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (PubChem CID 3366332) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
PubChem CID3366332
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(SCC(=O)N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClFN3O4S/c20-13-4-5-15(14(21)10-13)22-19(26)12-3-6-17(16(9-12)24(27)28)29-11-18(25)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,26)
InChIKeyUIWHISUHGPZRTQ-UHFFFAOYSA-N
XLogP4.35
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide (CID 3366332) is N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide is O=C(Nc1ccc(Cl)cc1F)c1ccc(SCC(=O)N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
The InChIKey is UIWHISUHGPZRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S/c20-13-4-5-15(14(21)10-13)22-19(26)12-3-6-17(16(9-12)24(27)28)29-11-18(25)23-7-1-2-8-23/h3-6,9-10H,1-2,7-8,11H2,(H,22,26).
What are the key properties of N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide?
N-(4-chloro-2-fluorophenyl)-3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide has a molecular weight of 437.88 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 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-pyrrolidin-1-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 3366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).