N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C26H26N4O5S2 — CID 5067967

IUPACN-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C26H26N4O5S2/c31-15-18-6-8-19(9-7-18)24-14-22(16-36-26-27-17-28-29-26)34-25(35-24)20-10-12-21(13-11-20)30-37(32,33)23-4-2-1-3-5-23/h1-13,17,22,24-25,30-31H,14-16H2,(H,27,28,29)
InChIKeyPBGIQFJXDVJZFQ-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.44
Rot. Bonds9

About N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 5067967) has the molecular formula C26H26N4O5S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
PubChem CID5067967
Molecular FormulaC26H26N4O5S2
Molecular Weight538.65 g/mol
Exact Mass538.13
IUPAC NameN-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C26H26N4O5S2/c31-15-18-6-8-19(9-7-18)24-14-22(16-36-26-27-17-28-29-26)34-25(35-24)20-10-12-21(13-11-20)30-37(32,33)23-4-2-1-3-5-23/h1-13,17,22,24-25,30-31H,14-16H2,(H,27,28,29)
InChIKeyPBGIQFJXDVJZFQ-UHFFFAOYSA-N
XLogP4.44
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3959217
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6707363
[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6679508
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676227
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 3443882
1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6699097
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4675512
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4171826
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6672628
N'-(2-aminophenyl)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6672631
N-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6699136
N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6707092

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 5067967) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(C2OC(CSc3ncn[nH]3)CC(c3ccc(CO)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The InChIKey is PBGIQFJXDVJZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S2/c31-15-18-6-8-19(9-7-18)24-14-22(16-36-26-27-17-28-29-26)34-25(35-24)20-10-12-21(13-11-20)30-37(32,33)23-4-2-1-3-5-23/h1-13,17,22,24-25,30-31H,14-16H2,(H,27,28,29).
What are the key properties of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 5067967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).