5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C18H18BrClN4O3S — CID 53043704

IUPAC5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2Br)CC1
InChIInChI=1S/C18H18BrClN4O3S/c1-11-2-3-12(20)8-16(11)23-4-6-24(7-5-23)28(26,27)17-10-15-14(9-13(17)19)21-18(25)22-15/h2-3,8-10H,4-7H2,1H3,(H2,21,22,25)
InChIKeyQWQAXGHQGAYPIQ-UHFFFAOYSA-N
MW485.79 g/mol
LogP3.09
Rot. Bonds3

About 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 53043704) has the molecular formula C18H18BrClN4O3S and a molecular weight of 485.79 g/mol. Its IUPAC name is 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID53043704
Molecular FormulaC18H18BrClN4O3S
Molecular Weight485.79 g/mol
Exact Mass484.00
IUPAC Name5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2Br)CC1
InChIInChI=1S/C18H18BrClN4O3S/c1-11-2-3-12(20)8-16(11)23-4-6-24(7-5-23)28(26,27)17-10-15-14(9-13(17)19)21-18(25)22-15/h2-3,8-10H,4-7H2,1H3,(H2,21,22,25)
InChIKeyQWQAXGHQGAYPIQ-UHFFFAOYSA-N
XLogP3.09
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.79
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 53043704) is 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2Br)CC1.
What is the InChIKey of 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QWQAXGHQGAYPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN4O3S/c1-11-2-3-12(20)8-16(11)23-4-6-24(7-5-23)28(26,27)17-10-15-14(9-13(17)19)21-18(25)22-15/h2-3,8-10H,4-7H2,1H3,(H2,21,22,25).
What are the key properties of 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 485.79 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 53043704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).