N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide

C20H22FN3O4S — CID 139441196

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide
SMILESCCN1CCCC1CN(O)C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN3O4S/c1-2-22-11-3-4-16(22)13-23(26)20(25)14-5-10-19(18(12-14)24(27)28)29-17-8-6-15(21)7-9-17/h5-10,12,16,26H,2-4,11,13H2,1H3
InChIKeyKFYDQZFWSWBJNH-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.20
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide (PubChem CID 139441196) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide
PubChem CID139441196
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide
SMILESCCN1CCCC1CN(O)C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN3O4S/c1-2-22-11-3-4-16(22)13-23(26)20(25)14-5-10-19(18(12-14)24(27)28)29-17-8-6-15(21)7-9-17/h5-10,12,16,26H,2-4,11,13H2,1H3
InChIKeyKFYDQZFWSWBJNH-UHFFFAOYSA-N
XLogP4.20
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide (CID 139441196) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide is CCN1CCCC1CN(O)C(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide?
The InChIKey is KFYDQZFWSWBJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-2-22-11-3-4-16(22)13-23(26)20(25)14-5-10-19(18(12-14)24(27)28)29-17-8-6-15(21)7-9-17/h5-10,12,16,26H,2-4,11,13H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide has a molecular weight of 419.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 139441196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).