N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

C40H42N2O5S — CID 6686030

IUPACN-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H42N2O5S/c1-30-38(28-42(26-32-11-5-2-6-12-32)27-33-13-7-3-8-14-33)46-40(47-39(30)35-21-19-34(29-43)20-22-35)36-23-17-31(18-24-36)25-41-48(44,45)37-15-9-4-10-16-37/h2-24,30,38-41,43H,25-29H2,1H3/t30-,38+,39?,40+/m0/s1
InChIKeyMTWWQKUJQKJLBG-BUFBBKDTSA-N
MW662.85 g/mol
LogP7.15
Rot. Bonds13

About N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide

N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 6686030) has the molecular formula C40H42N2O5S and a molecular weight of 662.85 g/mol. Its IUPAC name is N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
PubChem CID6686030
Molecular FormulaC40H42N2O5S
Molecular Weight662.85 g/mol
Exact Mass662.28
IUPAC NameN-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C40H42N2O5S/c1-30-38(28-42(26-32-11-5-2-6-12-32)27-33-13-7-3-8-14-33)46-40(47-39(30)35-21-19-34(29-43)20-22-35)36-23-17-31(18-24-36)25-41-48(44,45)37-15-9-4-10-16-37/h2-24,30,38-41,43H,25-29H2,1H3/t30-,38+,39?,40+/m0/s1
InChIKeyMTWWQKUJQKJLBG-BUFBBKDTSA-N
XLogP7.15
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6691799
1-benzyl-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691793
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6685226
N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705462
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6688328
1-benzyl-3-[[3-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4153003
N-[[2-[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6686082
N-[[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689017
1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6691792
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689477
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6682609
N-[[2-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6681597

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 6686030) is N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(CNS(=O)(=O)c3ccccc3)cc2)O[C@@H]1CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The InChIKey is MTWWQKUJQKJLBG-BUFBBKDTSA-N. The full InChI is InChI=1S/C40H42N2O5S/c1-30-38(28-42(26-32-11-5-2-6-12-32)27-33-13-7-3-8-14-33)46-40(47-39(30)35-21-19-34(29-43)20-22-35)36-23-17-31(18-24-36)25-41-48(44,45)37-15-9-4-10-16-37/h2-24,30,38-41,43H,25-29H2,1H3/t30-,38+,39?,40+/m0/s1.
What are the key properties of N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 662.85 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S,4S,5R,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6686030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).