5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C21H20ClN5O3S — CID 60505532

IUPAC5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccc(Cl)c5cccnc45)CC3)cc2[nH]1
InChIInChI=1S/C21H20ClN5O3S/c22-17-5-3-14(20-16(17)2-1-7-23-20)13-26-8-10-27(11-9-26)31(29,30)15-4-6-18-19(12-15)25-21(28)24-18/h1-7,12H,8-11,13H2,(H2,24,25,28)
InChIKeyYPLMFFCXFMSGAC-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.56
Rot. Bonds4

About 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 60505532) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID60505532
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccc(Cl)c5cccnc45)CC3)cc2[nH]1
InChIInChI=1S/C21H20ClN5O3S/c22-17-5-3-14(20-16(17)2-1-7-23-20)13-26-8-10-27(11-9-26)31(29,30)15-4-6-18-19(12-15)25-21(28)24-18/h1-7,12H,8-11,13H2,(H2,24,25,28)
InChIKeyYPLMFFCXFMSGAC-UHFFFAOYSA-N
XLogP2.56
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110398734
8-[[4-(2-chloro-5-methylsulfonylphenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 55598876
5-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 60538576
5-chloro-8-[(4-propan-2-ylpiperazin-1-yl)methyl]quinoline
CID 87016276
5-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 146084118
3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 60504562
5-chloro-8-[(4-cyclopentylpiperazin-1-yl)methyl]quinoline
CID 55852938
8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
CID 120661005
4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]butanoic acid
CID 119934831
5-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 146146706
2-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55827715
5-chloro-6-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carboxamide
CID 56585060

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 60505532) is 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN(Cc4ccc(Cl)c5cccnc45)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is YPLMFFCXFMSGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c22-17-5-3-14(20-16(17)2-1-7-23-20)13-26-8-10-27(11-9-26)31(29,30)15-4-6-18-19(12-15)25-21(28)24-18/h1-7,12H,8-11,13H2,(H2,24,25,28).
What are the key properties of 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 457.94 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chloroquinolin-8-yl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 60505532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).