5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

C24H30N4O5S — CID 19259530

IUPAC5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C24H30N4O5S/c1-4-5-16-33-19-8-6-18(7-9-19)23(29)27-12-14-28(15-13-27)34(31,32)20-10-11-21-22(17-20)26(3)24(30)25(21)2/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyDCZLIDIEGPTXRD-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.20
Rot. Bonds7

About 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 19259530) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
PubChem CID19259530
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C24H30N4O5S/c1-4-5-16-33-19-8-6-18(7-9-19)23(29)27-12-14-28(15-13-27)34(31,32)20-10-11-21-22(17-20)26(3)24(30)25(21)2/h6-11,17H,4-5,12-16H2,1-3H3
InChIKeyDCZLIDIEGPTXRD-UHFFFAOYSA-N
XLogP2.20
TPSA93.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.20
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

[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2225522
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259561
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259544
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (CID 19259530) is 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is CCCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)CC2)cc1.
What is the InChIKey of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is DCZLIDIEGPTXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-4-5-16-33-19-8-6-18(7-9-19)23(29)27-12-14-28(15-13-27)34(31,32)20-10-11-21-22(17-20)26(3)24(30)25(21)2/h6-11,17H,4-5,12-16H2,1-3H3.
What are the key properties of 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 486.59 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 19259530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).