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

C38H44N2O5S — CID 6699680

IUPACN-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C38H44N2O5S/c41-28-29-15-17-31(18-16-29)37-25-34(27-40-23-9-2-1-3-10-24-40)44-38(45-37)32-21-19-30(20-22-32)36-14-8-7-11-33(36)26-39-46(42,43)35-12-5-4-6-13-35/h4-8,11-22,34,37-39,41H,1-3,9-10,23-28H2/t34-,37+,38+/m1/s1
InChIKeyHFMUOPKWLKSITI-FTMYYPKXSA-N
MW640.85 g/mol
LogP7.14
Rot. Bonds10

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

N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6699680) has the molecular formula C38H44N2O5S and a molecular weight of 640.85 g/mol. Its IUPAC name is N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID6699680
Molecular FormulaC38H44N2O5S
Molecular Weight640.85 g/mol
Exact Mass640.30
IUPAC NameN-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C38H44N2O5S/c41-28-29-15-17-31(18-16-29)37-25-34(27-40-23-9-2-1-3-10-24-40)44-38(45-37)32-21-19-30(20-22-32)36-14-8-7-11-33(36)26-39-46(42,43)35-12-5-4-6-13-35/h4-8,11-22,34,37-39,41H,1-3,9-10,23-28H2/t34-,37+,38+/m1/s1
InChIKeyHFMUOPKWLKSITI-FTMYYPKXSA-N
XLogP7.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 4230182
N-[[2-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6698141
N-[[2-[4-[(2S,4S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzamide
CID 6694182
N-[[3-[3-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6699702
[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6693299
4-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6699687
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3334975
tert-butyl 1-[[2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 3329606
tert-butyl (2S)-1-[[(2S,4S,6R)-2-[4-[2-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6696933
8-[[2-[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-8-oxooctanoic acid
CID 3329777
N'-hydroxy-N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]hexanediamide
CID 6672450
1-(1-adamantyl)-3-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3336888

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6699680) is N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccccc1-c1ccc([C@H]2O[C@@H](CN3CCCCCCC3)C[C@@H](c3ccc(CO)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is HFMUOPKWLKSITI-FTMYYPKXSA-N. The full InChI is InChI=1S/C38H44N2O5S/c41-28-29-15-17-31(18-16-29)37-25-34(27-40-23-9-2-1-3-10-24-40)44-38(45-37)32-21-19-30(20-22-32)36-14-8-7-11-33(36)26-39-46(42,43)35-12-5-4-6-13-35/h4-8,11-22,34,37-39,41H,1-3,9-10,23-28H2/t34-,37+,38+/m1/s1.
What are the key properties of N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 640.85 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6699680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).