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

C29H34N2O6S — CID 6705176

IUPACN-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN1CCOCC1
InChIInChI=1S/C29H34N2O6S/c1-21-27(19-31-15-17-35-18-16-31)36-29(37-28(21)23-9-7-22(20-32)8-10-23)24-11-13-25(14-12-24)30-38(33,34)26-5-3-2-4-6-26/h2-14,21,27-30,32H,15-20H2,1H3/t21-,27+,28?,29+/m1/s1
InChIKeyXLYGVXICWFLMAN-KMWUGFPYSA-N
MW538.67 g/mol
LogP4.10
Rot. Bonds8

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

N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6705176) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
PubChem CID6705176
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC NameN-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN1CCOCC1
InChIInChI=1S/C29H34N2O6S/c1-21-27(19-31-15-17-35-18-16-31)36-29(37-28(21)23-9-7-22(20-32)8-10-23)24-11-13-25(14-12-24)30-38(33,34)26-5-3-2-4-6-26/h2-14,21,27-30,32H,15-20H2,1H3/t21-,27+,28?,29+/m1/s1
InChIKeyXLYGVXICWFLMAN-KMWUGFPYSA-N
XLogP4.10
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 4580919
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 4601625
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 3659046
N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6681965
1-benzyl-3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6704093
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680644
N-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705440
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680468
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705264
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6686467
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[4-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6705880
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6705176) is N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)O[C@H]1CN1CCOCC1.
What is the InChIKey of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The InChIKey is XLYGVXICWFLMAN-KMWUGFPYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-21-27(19-31-15-17-35-18-16-31)36-29(37-28(21)23-9-7-22(20-32)8-10-23)24-11-13-25(14-12-24)30-38(33,34)26-5-3-2-4-6-26/h2-14,21,27-30,32H,15-20H2,1H3/t21-,27+,28?,29+/m1/s1.
What are the key properties of N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 538.67 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).