(1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C80H103N9O20S3 — CID 162033839

About (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 162033839) has the molecular formula C80H103N9O20S3 and a molecular weight of 1606.95 g/mol. Its IUPAC name is (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 162033839
• Molecular Formula: C80H103N9O20S3
• Molecular Weight: 1606.95 g/mol
• Exact Mass: 1605.65
• IUPAC Name: (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OCCO)c2ncc(C)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OC[C@@H](O)CO)c2ncc(C)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OC[C@H](O)CO)c2ncc(C)cn2)cc1
• InChI: InChI=1S/2C27H35N3O7S.C26H33N3O6S/c2*1-19-13-28-27(29-14-19)26(37-18-23(32)17-31)20(2)38(33,34)30(15-21-5-9-24(35-3)10-6-21)16-22-7-11-25(36-4)12-8-22;1-19-15-27-26(28-16-19)25(35-14-13-30)20(2)36(31,32)29(17-21-5-9-23(33-3)10-6-21)18-22-7-11-24(34-4)12-8-22/h2*5-14,20,23,26,31-32H,15-18H2,1-4H3;5-12,15-16,20,25,30H,13-14,17-18H2,1-4H3/t20-,23+,26-;20-,23-,26-;20-,25-/m000/s1
• InChIKey: YWJPUIWUFJGLHP-ZYQHGWGHSA-N
• XLogP: 8.54
• TPSA: 373.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.95
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 162033839) is (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OCCO)c2ncc(C)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OC[C@@H](O)CO)c2ncc(C)cn2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OC[C@H](O)CO)c2ncc(C)cn2)cc1.

What is the InChIKey of (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

The InChIKey is YWJPUIWUFJGLHP-ZYQHGWGHSA-N. The full InChI is InChI=1S/2C27H35N3O7S.C26H33N3O6S/c2*1-19-13-28-27(29-14-19)26(37-18-23(32)17-31)20(2)38(33,34)30(15-21-5-9-24(35-3)10-6-21)16-22-7-11-25(36-4)12-8-22;1-19-15-27-26(28-16-19)25(35-14-13-30)20(2)36(31,32)29(17-21-5-9-23(33-3)10-6-21)18-22-7-11-24(34-4)12-8-22/h2*5-14,20,23,26,31-32H,15-18H2,1-4H3;5-12,15-16,20,25,30H,13-14,17-18H2,1-4H3/t20-,23+,26-;20-,23-,26-;20-,25-/m000/s1.

What are the key properties of (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?

(1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 1606.95 g/mol, XLogP of 8.54, 41 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[(2R)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-[(2S)-2,3-dihydroxypropoxy]-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 162033839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).