1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one

C16H23N5O5S — CID 3319585

IUPAC1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one
SMILESCCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H23N5O5S/c1-4-9-27(25,26)20-7-5-19(6-8-20)14-10-12-13(11-15(14)21(23)24)18(3)16(22)17(12)2/h10-11H,4-9H2,1-3H3
InChIKeyUWKUQWQIEGGGGB-UHFFFAOYSA-N
MW397.46 g/mol
LogP0.65
Rot. Bonds5

About 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one

1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one (PubChem CID 3319585) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one
PubChem CID3319585
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Name1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one
SMILESCCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H23N5O5S/c1-4-9-27(25,26)20-7-5-19(6-8-20)14-10-12-13(11-15(14)21(23)24)18(3)16(22)17(12)2/h10-11H,4-9H2,1-3H3
InChIKeyUWKUQWQIEGGGGB-UHFFFAOYSA-N
XLogP0.65
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one (CID 3319585) is 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one is CCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1.
What is the InChIKey of 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one?
The InChIKey is UWKUQWQIEGGGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5S/c1-4-9-27(25,26)20-7-5-19(6-8-20)14-10-12-13(11-15(14)21(23)24)18(3)16(22)17(12)2/h10-11H,4-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one?
1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one has a molecular weight of 397.46 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitro-6-(4-propylsulfonylpiperazin-1-yl)benzimidazol-2-one is sourced from PubChem (CID 3319585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).