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

C53H68N6O12S2 — CID 161093660

About (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 161093660) has the molecular formula C53H68N6O12S2 and a molecular weight of 1045.29 g/mol. Its IUPAC name is (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• PubChem CID: 161093660
• Molecular Formula: C53H68N6O12S2
• Molecular Weight: 1045.29 g/mol
• Exact Mass: 1044.43
• IUPAC Name: (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
• SMILES: COCCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OCCO)c2ncc(C)cn2)cc1
• InChI: InChI=1S/C27H35N3O6S.C26H33N3O6S/c1-20-16-28-27(29-17-20)26(36-15-14-33-3)21(2)37(31,32)30(18-22-6-10-24(34-4)11-7-22)19-23-8-12-25(35-5)13-9-23;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/h6-13,16-17,21,26H,14-15,18-19H2,1-5H3;5-12,15-16,20,25,30H,13-14,17-18H2,1-4H3/t21-,26-;20-,25-/m00/s1
• InChIKey: UHMTXPWRCNORQE-UUSPQJAJSA-N
• XLogP: 7.20
• TPSA: 211.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.29
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 161093660) is (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COCCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OCCO)c2ncc(C)cn2)cc1.

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

The InChIKey is UHMTXPWRCNORQE-UUSPQJAJSA-N. The full InChI is InChI=1S/C27H35N3O6S.C26H33N3O6S/c1-20-16-28-27(29-17-20)26(36-15-14-33-3)21(2)37(31,32)30(18-22-6-10-24(34-4)11-7-22)19-23-8-12-25(35-5)13-9-23;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/h6-13,16-17,21,26H,14-15,18-19H2,1-5H3;5-12,15-16,20,25,30H,13-14,17-18H2,1-4H3/t21-,26-;20-,25-/m00/s1.

What are the key properties of (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-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-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 1045.29 g/mol, XLogP of 7.20, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(2-hydroxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;(1R,2S)-1-(2-methoxyethoxy)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 161093660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).