5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one

C17H24N4O4S — CID 19259560

IUPAC5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C17H24N4O4S/c1-4-5-16(22)20-8-10-21(11-9-20)26(24,25)13-6-7-14-15(12-13)19(3)17(23)18(14)2/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyYXPZNIPLYLBJLV-UHFFFAOYSA-N
MW380.47 g/mol
LogP0.51
Rot. Bonds4

About 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one

5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 19259560) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
PubChem CID19259560
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C17H24N4O4S/c1-4-5-16(22)20-8-10-21(11-9-20)26(24,25)13-6-7-14-15(12-13)19(3)17(23)18(14)2/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyYXPZNIPLYLBJLV-UHFFFAOYSA-N
XLogP0.51
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-[4-(4-butoxybenzoyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259530
1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259544
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
1-[4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817356
1-[4-(4-fluoro-3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796728
1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 110800794
1-[4-(4-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817396
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
6-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 110422305
N-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpiperidin-4-yl]-N-methylacetamide
CID 49456349

Frequently Asked Questions

What is the IUPAC name of 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one (CID 19259560) is 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one is CCCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)CC1.
What is the InChIKey of 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YXPZNIPLYLBJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-4-5-16(22)20-8-10-21(11-9-20)26(24,25)13-6-7-14-15(12-13)19(3)17(23)18(14)2/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one?
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 380.47 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 19259560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).