1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one

C28H25N3O4S — CID 42792238

IUPAC1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
SMILESCCCCCc1ccc(C(=O)n2c(=O)n(S(=O)(=O)c3cccc4cccnc34)c3ccccc32)cc1
InChIInChI=1S/C28H25N3O4S/c1-2-3-4-9-20-15-17-22(18-16-20)27(32)30-23-12-5-6-13-24(23)31(28(30)33)36(34,35)25-14-7-10-21-11-8-19-29-26(21)25/h5-8,10-19H,2-4,9H2,1H3
InChIKeyGRWMGKFCDPZOFU-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.01
Rot. Bonds7

About 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one

1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one (PubChem CID 42792238) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
PubChem CID42792238
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
SMILESCCCCCc1ccc(C(=O)n2c(=O)n(S(=O)(=O)c3cccc4cccnc34)c3ccccc32)cc1
InChIInChI=1S/C28H25N3O4S/c1-2-3-4-9-20-15-17-22(18-16-20)27(32)30-23-12-5-6-13-24(23)31(28(30)33)36(34,35)25-14-7-10-21-11-8-19-29-26(21)25/h5-8,10-19H,2-4,9H2,1H3
InChIKeyGRWMGKFCDPZOFU-UHFFFAOYSA-N
XLogP5.01
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.01
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-fluorobenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792211
1-dodecanoyl-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 4210945
1-(3,4-dichlorobenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792233
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-(2-phenoxyacetyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one
CID 42792229
5,7-dibutyl-2-quinolin-8-ylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-dione
CID 11144901
N-quinolin-8-yl-4-tridecylbenzenesulfonamide
CID 102007956
N-[(4-heptylphenyl)methyl]quinolin-8-amine
CID 71429498
N-[4-[4-[(4-pentoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634878
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
N-butylquinoline-8-sulfonamide
CID 2068304

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
The IUPAC name of 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one (CID 42792238) is 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one.
What is the SMILES notation for 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
The canonical SMILES for 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one is CCCCCc1ccc(C(=O)n2c(=O)n(S(=O)(=O)c3cccc4cccnc34)c3ccccc32)cc1.
What is the InChIKey of 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
The InChIKey is GRWMGKFCDPZOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-2-3-4-9-20-15-17-22(18-16-20)27(32)30-23-12-5-6-13-24(23)31(28(30)33)36(34,35)25-14-7-10-21-11-8-19-29-26(21)25/h5-8,10-19H,2-4,9H2,1H3.
What are the key properties of 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one?
1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one has a molecular weight of 499.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylbenzoyl)-3-quinolin-8-ylsulfonylbenzimidazol-2-one is sourced from PubChem (CID 42792238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).