1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one

C28H33N3O4S — CID 4210945

IUPAC1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one
SMILESCCCCCCCCCCCC(=O)n1c(=O)n(S(=O)(=O)c2cccc3cccnc23)c2ccccc21
InChIInChI=1S/C28H33N3O4S/c1-2-3-4-5-6-7-8-9-10-20-26(32)30-23-17-11-12-18-24(23)31(28(30)33)36(34,35)25-19-13-15-22-16-14-21-29-27(22)25/h11-19,21H,2-10,20H2,1H3
InChIKeyJFAKCYLLVDWNTA-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.15
Rot. Bonds12

About 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one

1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one (PubChem CID 4210945) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one
PubChem CID4210945
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one
SMILESCCCCCCCCCCCC(=O)n1c(=O)n(S(=O)(=O)c2cccc3cccnc23)c2ccccc21
InChIInChI=1S/C28H33N3O4S/c1-2-3-4-5-6-7-8-9-10-20-26(32)30-23-17-11-12-18-24(23)31(28(30)33)36(34,35)25-19-13-15-22-16-14-21-29-27(22)25/h11-19,21H,2-10,20H2,1H3
InChIKeyJFAKCYLLVDWNTA-UHFFFAOYSA-N
XLogP6.15
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792238
1-(2-phenoxyacetyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792229
1-quinolin-8-ylsulfonyl-3-(thiophene-2-carbonyl)benzimidazol-2-one
CID 42792223
1-(2-fluorobenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792234
1-(4-fluorobenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792211
1-(3,4-dichlorobenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792233
1-(4-methylphenyl)sulfonyl-3-pentanoylbenzimidazol-2-one
CID 7226489
5,7-dibutyl-2-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-dione
CID 11144901
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
N-quinolin-8-ylundecanamide
CID 3567928
N-butylquinoline-8-sulfonamide
CID 2068304
1-(3-acetyl-2-sulfanylidenebenzimidazol-1-yl)hexan-1-one
CID 54769395

Frequently Asked Questions

What is the IUPAC name of 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
The IUPAC name of 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one (CID 4210945) is 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
The canonical SMILES for 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one is CCCCCCCCCCCC(=O)n1c(=O)n(S(=O)(=O)c2cccc3cccnc23)c2ccccc21.
What is the InChIKey of 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
The InChIKey is JFAKCYLLVDWNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-2-3-4-5-6-7-8-9-10-20-26(32)30-23-17-11-12-18-24(23)31(28(30)33)36(34,35)25-19-13-15-22-16-14-21-29-27(22)25/h11-19,21H,2-10,20H2,1H3.
What are the key properties of 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one has a molecular weight of 507.66 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one is sourced from PubChem (CID 4210945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).