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

C28H32N2O6S — CID 6693348

IUPACN-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc([C@@H]2O[C@H](CN3CCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
InChIInChI=1S/C28H32N2O6S/c31-20-21-9-11-22(12-10-21)27-18-25(19-30-13-15-34-16-14-30)35-28(36-27)23-5-4-6-24(17-23)29-37(32,33)26-7-2-1-3-8-26/h1-12,17,25,27-29,31H,13-16,18-20H2/t25-,27+,28+/m0/s1
InChIKeyQQRZULJIZHUBEM-KJYTXNCISA-N
MW524.64 g/mol
LogP3.86
Rot. Bonds8

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6693348) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
PubChem CID6693348
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC NameN-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc([C@@H]2O[C@H](CN3CCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1
InChIInChI=1S/C28H32N2O6S/c31-20-21-9-11-22(12-10-21)27-18-25(19-30-13-15-34-16-14-30)35-28(36-27)23-5-4-6-24(17-23)29-37(32,33)26-7-2-1-3-8-26/h1-12,17,25,27-29,31H,13-16,18-20H2/t25-,27+,28+/m0/s1
InChIKeyQQRZULJIZHUBEM-KJYTXNCISA-N
XLogP3.86
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6698844
N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680105
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6695877
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
N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6708015
1-benzyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6698860
N-[4-[(2R,4R,6S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6707763
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
N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6697065
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6706756
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6696537
N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]hexadecanamide
CID 6680110

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6693348) is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc([C@@H]2O[C@H](CN3CCOCC3)C[C@H](c3ccc(CO)cc3)O2)c1)c1ccccc1.
What is the InChIKey of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The InChIKey is QQRZULJIZHUBEM-KJYTXNCISA-N. The full InChI is InChI=1S/C28H32N2O6S/c31-20-21-9-11-22(12-10-21)27-18-25(19-30-13-15-34-16-14-30)35-28(36-27)23-5-4-6-24(17-23)29-37(32,33)26-7-2-1-3-8-26/h1-12,17,25,27-29,31H,13-16,18-20H2/t25-,27+,28+/m0/s1.
What are the key properties of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 524.64 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6693348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).