N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide

C21H24N6O6S — CID 2960588

IUPACN-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C21H24N6O6S/c1-14(28)22-15-4-6-16(7-5-15)34(32,33)26-10-8-25(9-11-26)19-12-17-18(13-20(19)27(30)31)24(3)21(29)23(17)2/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)
InChIKeyQQMGVLUWEANAQL-UHFFFAOYSA-N
MW488.53 g/mol
LogP1.25
Rot. Bonds5

About N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 2960588) has the molecular formula C21H24N6O6S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID2960588
Molecular FormulaC21H24N6O6S
Molecular Weight488.53 g/mol
Exact Mass488.15
IUPAC NameN-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIInChI=1S/C21H24N6O6S/c1-14(28)22-15-4-6-16(7-5-15)34(32,33)26-10-8-25(9-11-26)19-12-17-18(13-20(19)27(30)31)24(3)21(29)23(17)2/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)
InChIKeyQQMGVLUWEANAQL-UHFFFAOYSA-N
XLogP1.25
TPSA139.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 2960588) is N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1.
What is the InChIKey of N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is QQMGVLUWEANAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S/c1-14(28)22-15-4-6-16(7-5-15)34(32,33)26-10-8-25(9-11-26)19-12-17-18(13-20(19)27(30)31)24(3)21(29)23(17)2/h4-7,12-13H,8-11H2,1-3H3,(H,22,28).
What are the key properties of N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 488.53 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 2960588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).