N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide

C20H19FN2O3S — CID 55547193

IUPACN-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
SMILESO=C(NC(C1CC1)C1CC1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C20H19FN2O3S/c21-16-3-1-2-4-18(16)27-17-10-9-14(23(25)26)11-15(17)20(24)22-19(12-5-6-12)13-7-8-13/h1-4,9-13,19H,5-8H2,(H,22,24)
InChIKeyPGXZSRUYJNIEPJ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.80
Rot. Bonds7

About N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide

N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide (PubChem CID 55547193) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
PubChem CID55547193
Molecular FormulaC20H19FN2O3S
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC NameN-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
SMILESO=C(NC(C1CC1)C1CC1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F
InChIInChI=1S/C20H19FN2O3S/c21-16-3-1-2-4-18(16)27-17-10-9-14(23(25)26)11-15(17)20(24)22-19(12-5-6-12)13-7-8-13/h1-4,9-13,19H,5-8H2,(H,22,24)
InChIKeyPGXZSRUYJNIEPJ-UHFFFAOYSA-N
XLogP4.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55477806
N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55477033
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
CID 35352142
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
2-cyclopropyl-2-[(2-fluoro-5-nitrobenzoyl)amino]acetic acid
CID 62694999
1-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808631
N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55879090
2-(2-fluorophenyl)sulfanyl-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-nitrobenzamide
CID 42396738
2-[2-(methylcarbamoyl)phenyl]sulfanyl-5-nitrobenzoic acid
CID 2801936
2-chloro-N-(dicyclopropylmethyl)-5-nitropyridine-3-carboxamide
CID 103803498
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
N-(2-cyclopropyl-2-hydroxyethyl)-2-fluoro-5-nitrobenzamide
CID 63298381

Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The IUPAC name of N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide (CID 55547193) is N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide.
What is the SMILES notation for N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The canonical SMILES for N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide is O=C(NC(C1CC1)C1CC1)c1cc([N+](=O)[O-])ccc1Sc1ccccc1F.
What is the InChIKey of N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
The InChIKey is PGXZSRUYJNIEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3S/c21-16-3-1-2-4-18(16)27-17-10-9-14(23(25)26)11-15(17)20(24)22-19(12-5-6-12)13-7-8-13/h1-4,9-13,19H,5-8H2,(H,22,24).
What are the key properties of N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide?
N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide has a molecular weight of 386.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide is sourced from PubChem (CID 55547193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).