2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole

C20H23N3O2S — CID 110404129

IUPAC2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole
SMILESCc1cccc(CS(=O)(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C20H23N3O2S/c1-15-6-4-7-16(12-15)14-26(24,25)23-11-5-8-17(13-23)20-21-18-9-2-3-10-19(18)22-20/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,21,22)
InChIKeyGHZZCWQRHWOVJI-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole

2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole (PubChem CID 110404129) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole
PubChem CID110404129
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole
SMILESCc1cccc(CS(=O)(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c1
InChIInChI=1S/C20H23N3O2S/c1-15-6-4-7-16(12-15)14-26(24,25)23-11-5-8-17(13-23)20-21-18-9-2-3-10-19(18)22-20/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,21,22)
InChIKeyGHZZCWQRHWOVJI-UHFFFAOYSA-N
XLogP3.58
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzylsulfonylpiperidin-3-yl)-1H-benzimidazole
CID 91946903
3-(1H-benzimidazol-2-yl)-N,N-diethylpiperidine-1-sulfonamide
CID 42936634
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 25352744
5-[(4-fluorophenyl)methyl]-2-[(3S)-1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]pyridine
CID 125009856
3-(1H-benzimidazol-2-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 44754575
2-[(3S)-1-(azepan-1-ylsulfonyl)piperidin-3-yl]-6-methyl-1H-benzimidazole
CID 97258168
2-[1-[[(2S)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]piperidin-4-yl]-1H-benzimidazole
CID 54419323
2-[1-(2-chlorophenyl)sulfonylpiperidin-3-yl]-1H-benzimidazole
CID 110404146
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
8-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylquinoline
CID 91946901
2-[(3R)-1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperidin-3-yl]-1H-benzimidazole
CID 51596047
2-[1-[(3-chlorophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802957

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole (CID 110404129) is 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole is Cc1cccc(CS(=O)(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c1.
What is the InChIKey of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole?
The InChIKey is GHZZCWQRHWOVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-6-4-7-16(12-15)14-26(24,25)23-11-5-8-17(13-23)20-21-18-9-2-3-10-19(18)22-20/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,21,22).
What are the key properties of 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole?
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole has a molecular weight of 369.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 110404129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).