3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide

C18H18F2N2O2S2 — CID 44817242

IUPAC3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
SMILESO=C(CCSSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1
InChIInChI=1S/C18H18F2N2O2S2/c19-13-3-1-5-15(11-13)21-17(23)7-9-25-26-10-8-18(24)22-16-6-2-4-14(20)12-16/h1-6,11-12H,7-10H2,(H,21,23)(H,22,24)
InChIKeyIKYWYRYIRKYEPY-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.70
Rot. Bonds9

About 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide

3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 44817242) has the molecular formula C18H18F2N2O2S2 and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID44817242
Molecular FormulaC18H18F2N2O2S2
Molecular Weight396.48 g/mol
Exact Mass396.08
IUPAC Name3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
SMILESO=C(CCSSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1
InChIInChI=1S/C18H18F2N2O2S2/c19-13-3-1-5-15(11-13)21-17(23)7-9-25-26-10-8-18(24)22-16-6-2-4-14(20)12-16/h1-6,11-12H,7-10H2,(H,21,23)(H,22,24)
InChIKeyIKYWYRYIRKYEPY-UHFFFAOYSA-N
XLogP4.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid
CID 43466320
3-cyano-N-(3-fluorophenyl)propanamide
CID 82111905
2-chloro-N-(3-fluorophenyl)acetamide
CID 2388931
3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 66224940
4,4,4-trifluoro-N-(3-fluorophenyl)-3-oxobutanamide
CID 11391010
2-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 24706980
2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65442704
3-[bis(2-hydroxyethyl)amino]-N-(3-fluorophenyl)propanamide
CID 62022676
N-(3-fluorophenyl)-3-(4-methylanilino)propanamide
CID 109034497
3-(4-acetamidoanilino)-N-(3-fluorophenyl)propanamide
CID 109041254
[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
CID 102520008

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide (CID 44817242) is 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide is O=C(CCSSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1.
What is the InChIKey of 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is IKYWYRYIRKYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S2/c19-13-3-1-5-15(11-13)21-17(23)7-9-25-26-10-8-18(24)22-16-6-2-4-14(20)12-16/h1-6,11-12H,7-10H2,(H,21,23)(H,22,24).
What are the key properties of 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide?
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 396.48 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 44817242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).