3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide

C23H19F2N3O4S — CID 35352142

IUPAC3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)cc1F
InChIInChI=1S/C23H19F2N3O4S/c1-14-6-7-15(12-19(14)25)22(29)26-10-11-27-23(30)17-13-16(28(31)32)8-9-20(17)33-21-5-3-2-4-18(21)24/h2-9,12-13H,10-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyNSRLGMLENOPMIY-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.49
Rot. Bonds8

About 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide

3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide (PubChem CID 35352142) has the molecular formula C23H19F2N3O4S and a molecular weight of 471.49 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
PubChem CID35352142
Molecular FormulaC23H19F2N3O4S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Name3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)cc1F
InChIInChI=1S/C23H19F2N3O4S/c1-14-6-7-15(12-19(14)25)22(29)26-10-11-27-23(30)17-13-16(28(31)32)8-9-20(17)33-21-5-3-2-4-18(21)24/h2-9,12-13H,10-11H2,1H3,(H,26,29)(H,27,30)
InChIKeyNSRLGMLENOPMIY-UHFFFAOYSA-N
XLogP4.49
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.49
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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Related Compounds

N-(dicyclopropylmethyl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55547193
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55477806
3-fluoro-N-[2-[(3-fluorobenzoyl)amino]ethyl]-4-methylbenzamide
CID 33319896
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]naphthalene-1-carboxamide
CID 35350648
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
N-[3-(3-cyanopropoxy)phenyl]-2-(2-fluorophenyl)sulfanyl-5-nitrobenzamide
CID 55879090
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 78832215
N-[2-[(2,5-difluorobenzoyl)amino]ethyl]-3-fluoro-4-methylbenzamide
CID 33321847
3-fluoro-4-methyl-N-[2-(propan-2-ylcarbamoylamino)ethyl]benzamide
CID 36506645
N'-[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55477033
2-methylsulfanyl-N-[2-(4-nitroanilino)ethyl]benzamide
CID 26446065

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide (CID 35352142) is 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)cc1F.
What is the InChIKey of 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is NSRLGMLENOPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4S/c1-14-6-7-15(12-19(14)25)22(29)26-10-11-27-23(30)17-13-16(28(31)32)8-9-20(17)33-21-5-3-2-4-18(21)24/h2-9,12-13H,10-11H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide?
3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 471.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[2-(2-fluorophenyl)sulfanyl-5-nitrobenzoyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 35352142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).