1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

C38H49N3O6S — CID 5012631

About 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide

1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (PubChem CID 5012631) has the molecular formula C38H49N3O6S and a molecular weight of 675.89 g/mol. Its IUPAC name is 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• PubChem CID: 5012631
• Molecular Formula: C38H49N3O6S
• Molecular Weight: 675.89 g/mol
• Exact Mass: 675.33
• IUPAC Name: 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide
• SMILES: CC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O1
• InChI: InChI=1S/C38H49N3O6S/c1-38(2,3)39-36(43)34-21-20-27-10-7-8-15-33(27)41(34)24-31-23-35(28-18-16-26(25-42)17-19-28)47-37(46-31)29-11-9-12-30(22-29)40-48(44,45)32-13-5-4-6-14-32/h4-6,9,11-14,16-19,22,27,31,33-35,37,40,42H,7-8,10,15,20-21,23-25H2,1-3H3,(H,39,43)
• InChIKey: AXHBZCIJRHEOOB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.89
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The IUPAC name of 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide (CID 5012631) is 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide.

What is the SMILES notation for 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The canonical SMILES for 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is CC(C)(C)NC(=O)C1CCC2CCCCC2N1CC1CC(c2ccc(CO)cc2)OC(c2cccc(NS(=O)(=O)c3ccccc3)c2)O1.

What is the InChIKey of 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

The InChIKey is AXHBZCIJRHEOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O6S/c1-38(2,3)39-36(43)34-21-20-27-10-7-8-15-33(27)41(34)24-31-23-35(28-18-16-26(25-42)17-19-28)47-37(46-31)29-11-9-12-30(22-29)40-48(44,45)32-13-5-4-6-14-32/h4-6,9,11-14,16-19,22,27,31,33-35,37,40,42H,7-8,10,15,20-21,23-25H2,1-3H3,(H,39,43).

What are the key properties of 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide?

1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide has a molecular weight of 675.89 g/mol, XLogP of 6.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 5012631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).