5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one

C15H21N5O5S — CID 3721186

IUPAC5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H21N5O5S/c1-4-26(24,25)19-7-5-18(6-8-19)13-9-11-12(10-14(13)20(22)23)17(3)15(21)16(11)2/h9-10H,4-8H2,1-3H3
InChIKeyPRMLGLGCHNACHP-UHFFFAOYSA-N
MW383.43 g/mol
LogP0.26
Rot. Bonds4

About 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one

5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one (PubChem CID 3721186) has the molecular formula C15H21N5O5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one
PubChem CID3721186
Molecular FormulaC15H21N5O5S
Molecular Weight383.43 g/mol
Exact Mass383.13
IUPAC Name5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one
SMILESCCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1
InChIInChI=1S/C15H21N5O5S/c1-4-26(24,25)19-7-5-18(6-8-19)13-9-11-12(10-14(13)20(22)23)17(3)15(21)16(11)2/h9-10H,4-8H2,1-3H3
InChIKeyPRMLGLGCHNACHP-UHFFFAOYSA-N
XLogP0.26
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.26
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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Related Compounds

1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 2975470
1-[4-(4-ethylsulfonylpiperazin-1-yl)-3-nitrophenyl]-3H-isoquinolin-4-one
CID 123241361
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133343061
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
5-acetyl-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 177352251
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one (CID 3721186) is 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The canonical SMILES for 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one is CCS(=O)(=O)N1CCN(c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one?
The InChIKey is PRMLGLGCHNACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5S/c1-4-26(24,25)19-7-5-18(6-8-19)13-9-11-12(10-14(13)20(22)23)17(3)15(21)16(11)2/h9-10H,4-8H2,1-3H3.
What are the key properties of 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one?
5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one has a molecular weight of 383.43 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylpiperazin-1-yl)-1,3-dimethyl-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 3721186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).