(2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride

C78H75ClF6N12O19S3 — CID 157474254

About (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride

(2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 157474254) has the molecular formula C78H75ClF6N12O19S3 and a molecular weight of 1730.16 g/mol. Its IUPAC name is (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride
• PubChem CID: 157474254
• Molecular Formula: C78H75ClF6N12O19S3
• Molecular Weight: 1730.16 g/mol
• Exact Mass: 1728.40
• IUPAC Name: (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride
• SMILES: CCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)nc(C)n3Cc2ccc3c(c2)OC(F)(F)O3)nc1.CCS(=O)(=O)c1ccc([C@@H](N)CO)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C)n3Cc2ccc3c(c2)OC(F)(F)O3)nc1.Cc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2.Cl
• InChI: InChI=1S/2C26H24F2N4O6S.C17H12F2N2O4.C9H14N2O3S.ClH/c2*1-3-39(35,36)18-6-7-19(29-12-18)21(14-33)31-25(34)17-5-8-22-20(11-17)30-15(2)32(22)13-16-4-9-23-24(10-16)38-26(27,28)37-23;1-9-20-12-7-10(16(22)23)5-6-13(12)21(9)8-11-3-2-4-14-15(11)25-17(18,19)24-14;1-2-15(13,14)7-3-4-9(11-5-7)8(10)6-12;/h2*4-12,21,33H,3,13-14H2,1-2H3,(H,31,34);2-7H,8H2,1H3,(H,22,23);3-5,8,12H,2,6,10H2,1H3;1H/t2*21-;;8-;/m10.0./s1
• InChIKey: ZATGKIKPICUWDG-CQQTVUIASA-N
• XLogP: 10.43
• TPSA: 432.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1730.16
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride?

The IUPAC name of (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride (CID 157474254) is (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride is CCS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2ccc3c(c2)nc(C)n3Cc2ccc3c(c2)OC(F)(F)O3)nc1.CCS(=O)(=O)c1ccc([C@@H](N)CO)nc1.CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C)n3Cc2ccc3c(c2)OC(F)(F)O3)nc1.Cc1nc2cc(C(=O)O)ccc2n1Cc1cccc2c1OC(F)(F)O2.Cl.

What is the InChIKey of (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride?

The InChIKey is ZATGKIKPICUWDG-CQQTVUIASA-N. The full InChI is InChI=1S/2C26H24F2N4O6S.C17H12F2N2O4.C9H14N2O3S.ClH/c2*1-3-39(35,36)18-6-7-19(29-12-18)21(14-33)31-25(34)17-5-8-22-20(11-17)30-15(2)32(22)13-16-4-9-23-24(10-16)38-26(27,28)37-23;1-9-20-12-7-10(16(22)23)5-6-13(12)21(9)8-11-3-2-4-14-15(11)25-17(18,19)24-14;1-2-15(13,14)7-3-4-9(11-5-7)8(10)6-12;/h2*4-12,21,33H,3,13-14H2,1-2H3,(H,31,34);2-7H,8H2,1H3,(H,22,23);3-5,8,12H,2,6,10H2,1H3;1H/t2*21-;;8-;/m10.0./s1.

What are the key properties of (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride?

(2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 1730.16 g/mol, XLogP of 10.43, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-(5-ethylsulfonyl-2-pyridinyl)ethanol;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(1S)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-methylbenzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-methylbenzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 157474254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).