2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole

C15H22N4O2S — CID 169421270

IUPAC2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESC[C@@H]1[C@@H](C)N(S(C)(=O)=O)CCN1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O2S/c1-11-12(2)19(22(3,20)21)9-8-18(11)10-15-16-13-6-4-5-7-14(13)17-15/h4-7,11-12H,8-10H2,1-3H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyMMWVURXLSIXRMK-VXGBXAGGSA-N
MW322.43 g/mol
LogP1.42
Rot. Bonds3

About 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole

2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (PubChem CID 169421270) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
PubChem CID169421270
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
SMILESC[C@@H]1[C@@H](C)N(S(C)(=O)=O)CCN1Cc1nc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O2S/c1-11-12(2)19(22(3,20)21)9-8-18(11)10-15-16-13-6-4-5-7-14(13)17-15/h4-7,11-12H,8-10H2,1-3H3,(H,16,17)/t11-,12-/m1/s1
InChIKeyMMWVURXLSIXRMK-VXGBXAGGSA-N
XLogP1.42
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(1-methylsulfonylpiperidin-2-yl)piperidin-1-yl]methyl]-1H-benzimidazole
CID 110252782
2-(1H-benzimidazol-2-ylmethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392748
2-[(2-phenylpyrrolidin-1-yl)methyl]-1H-benzimidazole
CID 175651550
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-1H-benzimidazole
CID 112770759
(3R)-N-(1H-benzimidazol-2-ylmethyl)-N,3-dimethylpiperidine-1-sulfonamide
CID 35385286
2-[[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
CID 126891986
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
1-[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-2-yl]cyclopropan-1-ol
CID 138383651
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
N-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-(methanesulfonamido)benzamide
CID 86777811

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole (CID 169421270) is 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is C[C@@H]1[C@@H](C)N(S(C)(=O)=O)CCN1Cc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is MMWVURXLSIXRMK-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-11-12(2)19(22(3,20)21)9-8-18(11)10-15-16-13-6-4-5-7-14(13)17-15/h4-7,11-12H,8-10H2,1-3H3,(H,16,17)/t11-,12-/m1/s1.
What are the key properties of 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole?
2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 322.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R)-2,3-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 169421270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).