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

C36H35N3O5S2 — CID 6682609

IUPACN-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O[C@@H]1CSc1ncccn1
InChIInChI=1S/C36H35N3O5S2/c1-25-33(24-45-36-37-19-6-20-38-36)43-35(44-34(25)29-13-11-26(23-40)12-14-29)30-17-15-28(16-18-30)31-8-5-7-27(21-31)22-39-46(41,42)32-9-3-2-4-10-32/h2-21,25,33-35,39-40H,22-24H2,1H3/t25-,33+,34?,35+/m0/s1
InChIKeyHAWLNFCHEOADCQ-CQUOJPSFSA-N
MW653.83 g/mol
LogP6.70
Rot. Bonds11

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

N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6682609) has the molecular formula C36H35N3O5S2 and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID6682609
Molecular FormulaC36H35N3O5S2
Molecular Weight653.83 g/mol
Exact Mass653.20
IUPAC NameN-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O[C@@H]1CSc1ncccn1
InChIInChI=1S/C36H35N3O5S2/c1-25-33(24-45-36-37-19-6-20-38-36)43-35(44-34(25)29-13-11-26(23-40)12-14-29)30-17-15-28(16-18-30)31-8-5-7-27(21-31)22-39-46(41,42)32-9-3-2-4-10-32/h2-21,25,33-35,39-40H,22-24H2,1H3/t25-,33+,34?,35+/m0/s1
InChIKeyHAWLNFCHEOADCQ-CQUOJPSFSA-N
XLogP6.70
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6688328
1-benzyl-3-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6682626
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 4287243
N-[[3-[4-[(2R,4R,5S,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6691799
1-ethyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4072748
N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6688971
N-[[3-[3-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3592187
methyl (2S)-2-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 6688365
2-[[(4S,5R,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680303
1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6688253
[4-[(2S,4R,5R,6S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6682650
4-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 6688404

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6682609) is N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O[C@@H]1CSc1ncccn1.
What is the InChIKey of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is HAWLNFCHEOADCQ-CQUOJPSFSA-N. The full InChI is InChI=1S/C36H35N3O5S2/c1-25-33(24-45-36-37-19-6-20-38-36)43-35(44-34(25)29-13-11-26(23-40)12-14-29)30-17-15-28(16-18-30)31-8-5-7-27(21-31)22-39-46(41,42)32-9-3-2-4-10-32/h2-21,25,33-35,39-40H,22-24H2,1H3/t25-,33+,34?,35+/m0/s1.
What are the key properties of N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 653.83 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6682609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).