5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

C21H25BrN4O3S — CID 53043701

IUPAC5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)n(C)c(=O)n4C)CC2)c1C
InChIInChI=1S/C21H25BrN4O3S/c1-14-6-5-7-17(15(14)2)25-8-10-26(11-9-25)30(28,29)20-13-19-18(12-16(20)22)23(3)21(27)24(19)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyUZBCEQRCLUHSDF-UHFFFAOYSA-N
MW493.43 g/mol
LogP2.77
Rot. Bonds3

About 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 53043701) has the molecular formula C21H25BrN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
PubChem CID53043701
Molecular FormulaC21H25BrN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.08
IUPAC Name5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)n(C)c(=O)n4C)CC2)c1C
InChIInChI=1S/C21H25BrN4O3S/c1-14-6-5-7-17(15(14)2)25-8-10-26(11-9-25)30(28,29)20-13-19-18(12-16(20)22)23(3)21(27)24(19)4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyUZBCEQRCLUHSDF-UHFFFAOYSA-N
XLogP2.77
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (CID 53043701) is 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3Br)n(C)c(=O)n4C)CC2)c1C.
What is the InChIKey of 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is UZBCEQRCLUHSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3S/c1-14-6-5-7-17(15(14)2)25-8-10-26(11-9-25)30(28,29)20-13-19-18(12-16(20)22)23(3)21(27)24(19)4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 493.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 53043701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).