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2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

C22H25ClFN5O3S — CID 50822527

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC1)n2C
InChIInChI=1S/C22H25ClFN5O3S/c1-26(2)22(30)15-4-7-20-19(12-15)25-21(27(20)3)14-28-8-10-29(11-9-28)33(31,32)16-5-6-18(24)17(23)13-16/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeySIXMCZXERQINDR-UHFFFAOYSA-N
MW493.99 g/mol
LogP2.57
Rot. Bonds5

About 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (PubChem CID 50822527) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
PubChem CID50822527
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC1)n2C
InChIInChI=1S/C22H25ClFN5O3S/c1-26(2)22(30)15-4-7-20-19(12-15)25-21(27(20)3)14-28-8-10-29(11-9-28)33(31,32)16-5-6-18(24)17(23)13-16/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeySIXMCZXERQINDR-UHFFFAOYSA-N
XLogP2.57
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (CID 50822527) is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is CN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC1)n2C.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The InChIKey is SIXMCZXERQINDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-26(2)22(30)15-4-7-20-19(12-15)25-21(27(20)3)14-28-8-10-29(11-9-28)33(31,32)16-5-6-18(24)17(23)13-16/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50822527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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