N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide

C16H21BrN2O2S2 — CID 55959922

IUPACN-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O2S2/c17-12-5-7-13(8-6-12)19-16(21)11-18-15(20)4-2-1-3-14-9-10-22-23-14/h5-8,14H,1-4,9-11H2,(H,18,20)(H,19,21)
InChIKeySMAUDBBNMTTYJH-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.22
Rot. Bonds8

About N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide

N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 55959922) has the molecular formula C16H21BrN2O2S2 and a molecular weight of 417.39 g/mol. Its IUPAC name is N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
PubChem CID55959922
Molecular FormulaC16H21BrN2O2S2
Molecular Weight417.39 g/mol
Exact Mass416.02
IUPAC NameN-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)NCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O2S2/c17-12-5-7-13(8-6-12)19-16(21)11-18-15(20)4-2-1-3-14-9-10-22-23-14/h5-8,14H,1-4,9-11H2,(H,18,20)(H,19,21)
InChIKeySMAUDBBNMTTYJH-UHFFFAOYSA-N
XLogP4.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.22
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

5-(dithiolan-3-yl)-N-[4-(propanoylamino)phenyl]pentanamide
CID 55847390
5-(dithiolan-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pentanamide
CID 24648854
N-(3-acetamido-4-fluorophenyl)-5-(dithiolan-3-yl)pentanamide
CID 55546012
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
N-[(2,6-difluorophenyl)methyl]-5-[(3S)-dithiolan-3-yl]pentanamide
CID 97489011
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
5-(dithiolan-3-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 102564787
5-[(3S)-dithiolan-3-yl]-N-[4-(1-methylimidazole-2-carbonyl)phenyl]pentanamide
CID 95044689

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide (CID 55959922) is N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide is O=C(CCCCC1CCSS1)NCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide?
The InChIKey is SMAUDBBNMTTYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2S2/c17-12-5-7-13(8-6-12)19-16(21)11-18-15(20)4-2-1-3-14-9-10-22-23-14/h5-8,14H,1-4,9-11H2,(H,18,20)(H,19,21).
What are the key properties of N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide?
N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 417.39 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromoanilino)-2-oxoethyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 55959922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).