1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one

C20H23N5O5S — CID 2978474

IUPAC1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C20H23N5O5S/c1-14-4-6-15(7-5-14)31(29,30)24-10-8-23(9-11-24)18-12-16-17(13-19(18)25(27)28)22(3)20(26)21(16)2/h4-7,12-13H,8-11H2,1-3H3
InChIKeyOPJKMMFFRDLOMZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.60
Rot. Bonds4

About 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one

1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one (PubChem CID 2978474) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one
PubChem CID2978474
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C20H23N5O5S/c1-14-4-6-15(7-5-14)31(29,30)24-10-8-23(9-11-24)18-12-16-17(13-19(18)25(27)28)22(3)20(26)21(16)2/h4-7,12-13H,8-11H2,1-3H3
InChIKeyOPJKMMFFRDLOMZ-UHFFFAOYSA-N
XLogP1.60
TPSA110.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.60
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-dimethyl-5-nitro-6-[4-(propylsulfonyl)piperazin-1-yl]-1,3-dihydro-2H-benzimidazol-2-one
CID 3319585
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylbenzenesulfonamide
CID 2972934
5-[4-(ethylsulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one
CID 3721186
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-(propan-2-YL)benzene-1-sulfonamide
CID 15990426
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide
CID 16026762
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 49190366
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 49190451
1-[4-Fluoro-2-nitro-5-(1-piperidinyl)phenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885410
1-[4-Fluoro-5-(4-methyl-1-piperidinyl)-2-nitrophenyl]-4-[(4-methylphenyl)sulfonyl]piperazine
CID 2885562
4-methyl-N-(4-nitrobenzyl)-N-tosylpiperazine-1-carboxamide
CID 18580938
4-cyclohexyl-N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)benzenesulfonamide
CID 2226360
5-[4-(Benzenesulfonyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 2956893

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one (CID 2978474) is 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one is Cc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1.
What is the InChIKey of 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one?
The InChIKey is OPJKMMFFRDLOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-14-4-6-15(7-5-14)31(29,30)24-10-8-23(9-11-24)18-12-16-17(13-19(18)25(27)28)22(3)20(26)21(16)2/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one?
1,3-dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one has a molecular weight of 445.50 g/mol, XLogP of 1.60, 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-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one is sourced from PubChem (CID 2978474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).