2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole

C20H23FN4O2S — CID 44783552

IUPAC2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)C(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H23FN4O2S/c1-2-28(26,27)25-12-11-24(13-15-7-9-16(21)10-8-15)19(14-25)20-22-17-5-3-4-6-18(17)23-20/h3-10,19H,2,11-14H2,1H3,(H,22,23)
InChIKeyZRSABCQVJVJODG-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole

2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole (PubChem CID 44783552) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole
PubChem CID44783552
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)C(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C20H23FN4O2S/c1-2-28(26,27)25-12-11-24(13-15-7-9-16(21)10-8-15)19(14-25)20-22-17-5-3-4-6-18(17)23-20/h3-10,19H,2,11-14H2,1H3,(H,22,23)
InChIKeyZRSABCQVJVJODG-UHFFFAOYSA-N
XLogP2.91
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-cyclopentylmethanone
CID 44783549
[3-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 44783551
2-(1-ethylsulfonylpiperazin-2-yl)-1H-benzimidazole
CID 44783462
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole
CID 44783569
2-(1-benzylsulfonylpiperidin-3-yl)-1H-benzimidazole
CID 91946903
3-(1H-benzimidazol-2-yl)-N,N-diethylpiperidine-1-sulfonamide
CID 42936634
(E)-3-[4-[[2-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 110166541
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95563966
2-[1-(2,5-difluorophenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505896
2-[(2S)-1-[(2S)-2-methylbutyl]sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 129424088
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole (CID 44783552) is 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole is CCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)C(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole?
The InChIKey is ZRSABCQVJVJODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-2-28(26,27)25-12-11-24(13-15-7-9-16(21)10-8-15)19(14-25)20-22-17-5-3-4-6-18(17)23-20/h3-10,19H,2,11-14H2,1H3,(H,22,23).
What are the key properties of 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole?
2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole has a molecular weight of 402.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]piperazin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 44783552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).