1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole

C21H26N3O2S+ — CID 7391300

IUPAC1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2c(C[NH+]3CCC[C@@H](C)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyBVXMDSNCCAOGSA-QGZVFWFLSA-O
MW384.53 g/mol
LogP2.40
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole

1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole (PubChem CID 7391300) has the molecular formula C21H26N3O2S+ and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole
PubChem CID7391300
Molecular FormulaC21H26N3O2S+
Molecular Weight384.53 g/mol
Exact Mass384.17
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2c(C[NH+]3CCC[C@@H](C)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyBVXMDSNCCAOGSA-QGZVFWFLSA-O
XLogP2.40
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
CID 155531033
2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 158778730
1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
CID 4642224
1-(benzenesulfonyl)-2-(3-cyclohexylpropyl)-5-methylbenzimidazole
CID 11589337
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135849148
4-[[1-(3,4-dimethylphenyl)sulfonylbenzimidazol-2-yl]methyl]morpholine
CID 71305121
4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
CID 23822189
2-benzyl-1-(4-chlorophenyl)sulfonylbenzimidazole
CID 610174
3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 7479942
2-(2,2-diphenylethenyl)-1-(4-methylphenyl)sulfonylbenzimidazole
CID 122223410
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole (CID 7391300) is 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole is Cc1ccc(S(=O)(=O)n2c(C[NH+]3CCC[C@@H](C)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole?
The InChIKey is BVXMDSNCCAOGSA-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole?
1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole has a molecular weight of 384.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole is sourced from PubChem (CID 7391300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).