2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole

C21H26N4O2S — CID 112770759

IUPAC2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C21H26N4O2S/c1-16(2)17-7-9-18(10-8-17)28(26,27)25-13-11-24(12-14-25)15-21-22-19-5-3-4-6-20(19)23-21/h3-10,16H,11-15H2,1-2H3,(H,22,23)
InChIKeyYTPNLFPCABDSDZ-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.19
Rot. Bonds5

About 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole

2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (PubChem CID 112770759) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
PubChem CID112770759
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1
InChIInChI=1S/C21H26N4O2S/c1-16(2)17-7-9-18(10-8-17)28(26,27)25-13-11-24(12-14-25)15-21-22-19-5-3-4-6-20(19)23-21/h3-10,16H,11-15H2,1-2H3,(H,22,23)
InChIKeyYTPNLFPCABDSDZ-UHFFFAOYSA-N
XLogP3.19
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(1R)-1-phenylethyl]piperazin-1-yl]methyl]-1H-benzimidazole
CID 51697276
2-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875147
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-2,4,6-triazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-8-one
CID 159176834
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
1-(4-propan-2-ylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208399
3-methyl-5-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 30142306
(2S)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-2-pyridin-3-ylpropan-1-one
CID 97248115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (CID 112770759) is 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is YTPNLFPCABDSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-16(2)17-7-9-18(10-8-17)28(26,27)25-13-11-24(12-14-25)15-21-22-19-5-3-4-6-20(19)23-21/h3-10,16H,11-15H2,1-2H3,(H,22,23).
What are the key properties of 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 398.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 112770759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).