(1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C27H35N3O6S — CID 122702254

About (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 122702254) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 122702254
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@H](OC(C)C)c2cnc(OC)cn2)cc1
• InChI: InChI=1S/C27H35N3O6S/c1-19(2)36-27(25-15-29-26(35-6)16-28-25)20(3)37(31,32)30(17-21-7-11-23(33-4)12-8-21)18-22-9-13-24(34-5)14-10-22/h7-16,19-20,27H,17-18H2,1-6H3/t20-,27+/m1/s1
• InChIKey: BBOJUBIHLNWOSO-HRFSGMKKSA-N
• XLogP: 4.39
• TPSA: 100.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 122702254) is (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@H](OC(C)C)c2cnc(OC)cn2)cc1.

What is the InChIKey of (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is BBOJUBIHLNWOSO-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-19(2)36-27(25-15-29-26(35-6)16-28-25)20(3)37(31,32)30(17-21-7-11-23(33-4)12-8-21)18-22-9-13-24(34-5)14-10-22/h7-16,19-20,27H,17-18H2,1-6H3/t20-,27+/m1/s1.

What are the key properties of (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 529.66 g/mol, XLogP of 4.39, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 122702254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).