5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C18H21N4O3S+ — CID 8818544

IUPAC5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20N4O3S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)26(24,25)14-7-8-15-16(11-14)20-18(23)19-15/h2-8,11,17H,9-10,12H2,1H3,(H2,19,20,23)/p+1/t17-/m0/s1
InChIKeyRRJJEGBXPHYRDJ-KRWDZBQOSA-O
MW373.46 g/mol
LogP0.12
Rot. Bonds3

About 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 8818544) has the molecular formula C18H21N4O3S+ and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID8818544
Molecular FormulaC18H21N4O3S+
Molecular Weight373.46 g/mol
Exact Mass373.13
IUPAC Name5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H20N4O3S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)26(24,25)14-7-8-15-16(11-14)20-18(23)19-15/h2-8,11,17H,9-10,12H2,1H3,(H2,19,20,23)/p+1/t17-/m0/s1
InChIKeyRRJJEGBXPHYRDJ-KRWDZBQOSA-O
XLogP0.12
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 8818544) is 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is C[NH+]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)[C@H](c2ccccc2)C1.
What is the InChIKey of 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RRJJEGBXPHYRDJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H20N4O3S/c1-21-9-10-22(17(12-21)13-5-3-2-4-6-13)26(24,25)14-7-8-15-16(11-14)20-18(23)19-15/h2-8,11,17H,9-10,12H2,1H3,(H2,19,20,23)/p+1/t17-/m0/s1.
What are the key properties of 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 373.46 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-4-methyl-2-phenylpiperazin-4-ium-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 8818544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).