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

C40H36N2O6S2 — CID 6706188

IUPACN-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C40H36N2O6S2/c1-27-35(26-49-40-41-36(29-11-5-2-6-12-29)38(48-40)30-13-7-3-8-14-30)46-39(47-37(27)31-19-17-28(25-43)18-20-31)32-21-23-33(24-22-32)42-50(44,45)34-15-9-4-10-16-34/h2-24,27,35,37,39,42-43H,25-26H2,1H3/t27-,35+,37?,39+/m1/s1
InChIKeyLNLKCWBPKNIUQW-SOSZCFFISA-N
MW704.87 g/mol
LogP8.89
Rot. Bonds11

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

N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6706188) has the molecular formula C40H36N2O6S2 and a molecular weight of 704.87 g/mol. Its IUPAC name is N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
PubChem CID6706188
Molecular FormulaC40H36N2O6S2
Molecular Weight704.87 g/mol
Exact Mass704.20
IUPAC NameN-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C40H36N2O6S2/c1-27-35(26-49-40-41-36(29-11-5-2-6-12-29)38(48-40)30-13-7-3-8-14-30)46-39(47-37(27)31-19-17-28(25-43)18-20-31)32-21-23-33(24-22-32)42-50(44,45)34-15-9-4-10-16-34/h2-24,27,35,37,39,42-43H,25-26H2,1H3/t27-,35+,37?,39+/m1/s1
InChIKeyLNLKCWBPKNIUQW-SOSZCFFISA-N
XLogP8.89
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[3-[(4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680754
1-benzyl-3-[[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6687197
1-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
CID 6705100
2,2,2-trichloro-N-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6705085
(2R)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6706193
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705264
5-[4-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6705096
2-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4186295
[1-[4-[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 3443597
[4-[(4R,5R,6S)-2-(3-aminophenyl)-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6680762
[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6687198
2-[3-[(2S,4S,5R,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6687166

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6706188) is N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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]1CSc1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The InChIKey is LNLKCWBPKNIUQW-SOSZCFFISA-N. The full InChI is InChI=1S/C40H36N2O6S2/c1-27-35(26-49-40-41-36(29-11-5-2-6-12-29)38(48-40)30-13-7-3-8-14-30)46-39(47-37(27)31-19-17-28(25-43)18-20-31)32-21-23-33(24-22-32)42-50(44,45)34-15-9-4-10-16-34/h2-24,27,35,37,39,42-43H,25-26H2,1H3/t27-,35+,37?,39+/m1/s1.
What are the key properties of N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 704.87 g/mol, XLogP of 8.89, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,4R,5S,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6706188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).