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

C42H45N3O5S — CID 6697065

IUPACN-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1
InChIInChI=1S/C42H45N3O5S/c46-31-33-17-19-35(20-18-33)41-27-39(30-45-23-21-44(22-24-45)29-32-9-3-1-4-10-32)49-42(50-41)38-14-8-13-37(26-38)36-12-7-11-34(25-36)28-43-51(47,48)40-15-5-2-6-16-40/h1-20,25-26,39,41-43,46H,21-24,27-31H2/t39-,41+,42+/m0/s1
InChIKeyLEUBTHWXRUVMQD-NREWKYSCSA-N
MW703.90 g/mol
LogP6.69
Rot. Bonds12

About 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

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 (PubChem CID 6697065) has the molecular formula C42H45N3O5S and a molecular weight of 703.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID6697065
Molecular FormulaC42H45N3O5S
Molecular Weight703.90 g/mol
Exact Mass703.31
IUPAC NameN-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1
InChIInChI=1S/C42H45N3O5S/c46-31-33-17-19-35(20-18-33)41-27-39(30-45-23-21-44(22-24-45)29-32-9-3-1-4-10-32)49-42(50-41)38-14-8-13-37(26-38)36-12-7-11-34(25-36)28-43-51(47,48)40-15-5-2-6-16-40/h1-20,25-26,39,41-43,46H,21-24,27-31H2/t39-,41+,42+/m0/s1
InChIKeyLEUBTHWXRUVMQD-NREWKYSCSA-N
XLogP6.69
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.90
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6699042
1-benzyl-3-[[3-[3-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6702575
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3394169
N-[4-[(2R,4R,6S)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6708015
prop-2-enyl N-[[3-[3-[(2S,4S,6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]carbamate
CID 6697061
N-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-N'-hydroxyoctanediamide
CID 3295583
N-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6695855
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
1-[[3-[3-[4-[(4-benzylpiperazin-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
CID 4530678
N-[[3-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6703505
N-[[3-[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6700865

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(NCc1cccc(-c2cccc([C@@H]3O[C@H](CN4CCN(Cc5ccccc5)CC4)C[C@H](c4ccc(CO)cc4)O3)c2)c1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LEUBTHWXRUVMQD-NREWKYSCSA-N. The full InChI is InChI=1S/C42H45N3O5S/c46-31-33-17-19-35(20-18-33)41-27-39(30-45-23-21-44(22-24-45)29-32-9-3-1-4-10-32)49-42(50-41)38-14-8-13-37(26-38)36-12-7-11-34(25-36)28-43-51(47,48)40-15-5-2-6-16-40/h1-20,25-26,39,41-43,46H,21-24,27-31H2/t39-,41+,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 703.90 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6697065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).