1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one

C27H26N6O3S — CID 5298311

IUPAC1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)ccc21
InChIInChI=1S/C27H26N6O3S/c1-30-23-13-12-20(18-24(23)31(2)27(30)34)37(35,36)33-16-14-32(15-17-33)26-25(19-8-4-3-5-9-19)28-21-10-6-7-11-22(21)29-26/h3-13,18H,14-17H2,1-2H3
InChIKeyTWKYYLVJVHEXAQ-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.00
Rot. Bonds4

About 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one

1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one (PubChem CID 5298311) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one
PubChem CID5298311
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Name1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)ccc21
InChIInChI=1S/C27H26N6O3S/c1-30-23-13-12-20(18-24(23)31(2)27(30)34)37(35,36)33-16-14-32(15-17-33)26-25(19-8-4-3-5-9-19)28-21-10-6-7-11-22(21)29-26/h3-13,18H,14-17H2,1-2H3
InChIKeyTWKYYLVJVHEXAQ-UHFFFAOYSA-N
XLogP3.00
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-phenylquinoxaline
CID 46093749
2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline
CID 2997171
2-phenyl-3-[4-(2,4,5-trichlorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline
CID 46093699
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylquinoxaline
CID 46093769
2-(4-benzylsulfonylpiperazin-1-yl)-3-phenylquinoxaline
CID 46093711
5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 35141963
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 53000984
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
2-[4-[2,6-dimethyl-4-(tetrazol-1-yl)phenyl]sulfonylpiperazin-1-yl]-3-phenylquinoxaline
CID 5300036
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
6-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 108782939

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one (CID 5298311) is 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCN(c4nc5ccccc5nc4-c4ccccc4)CC3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one?
The InChIKey is TWKYYLVJVHEXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-30-23-13-12-20(18-24(23)31(2)27(30)34)37(35,36)33-16-14-32(15-17-33)26-25(19-8-4-3-5-9-19)28-21-10-6-7-11-22(21)29-26/h3-13,18H,14-17H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one?
1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one has a molecular weight of 514.61 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzimidazol-2-one is sourced from PubChem (CID 5298311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).