N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

C46H55N3O10S — CID 6681098

IUPACN-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCc1ccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12
InChIInChI=1S/C46H55N3O10S/c50-34-36-13-15-39(16-14-36)45-43(37-6-2-1-3-7-37)41(33-49-20-22-53-24-26-55-28-30-57-31-29-56-27-25-54-23-21-49)58-46(59-45)40-17-11-35(12-18-40)32-48-60(51,52)42-10-4-8-38-9-5-19-47-44(38)42/h1-19,41,43,45-46,48,50H,20-34H2/t41-,43-,45+,46?/m1/s1
InChIKeyUSBUEYBKMXXJRA-GTHFDMEMSA-N
MW842.02 g/mol
LogP5.54
Rot. Bonds10

About N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide

N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (PubChem CID 6681098) has the molecular formula C46H55N3O10S and a molecular weight of 842.02 g/mol. Its IUPAC name is N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
PubChem CID6681098
Molecular FormulaC46H55N3O10S
Molecular Weight842.02 g/mol
Exact Mass841.36
IUPAC NameN-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCc1ccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12
InChIInChI=1S/C46H55N3O10S/c50-34-36-13-15-39(16-14-36)45-43(37-6-2-1-3-7-37)41(33-49-20-22-53-24-26-55-28-30-57-31-29-56-27-25-54-23-21-49)58-46(59-45)40-17-11-35(12-18-40)32-48-60(51,52)42-10-4-8-38-9-5-19-47-44(38)42/h1-19,41,43,45-46,48,50H,20-34H2/t41-,43-,45+,46?/m1/s1
InChIKeyUSBUEYBKMXXJRA-GTHFDMEMSA-N
XLogP5.54
TPSA147.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.02
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 4227856
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680317
N-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 3407779
N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680933
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680152
N-[[4-[(4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680262
N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6680798
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3606748
2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680963
N-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680240
N-[[4-[(4S,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6679602
[3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 3501048

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?
The IUPAC name of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide (CID 6681098) is N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is O=S(=O)(NCc1ccc(C2O[C@H](CN3CCOCCOCCOCCOCCOCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1)c1cccc2cccnc12.
What is the InChIKey of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?
The InChIKey is USBUEYBKMXXJRA-GTHFDMEMSA-N. The full InChI is InChI=1S/C46H55N3O10S/c50-34-36-13-15-39(16-14-36)45-43(37-6-2-1-3-7-37)41(33-49-20-22-53-24-26-55-28-30-57-31-29-56-27-25-54-23-21-49)58-46(59-45)40-17-11-35(12-18-40)32-48-60(51,52)42-10-4-8-38-9-5-19-47-44(38)42/h1-19,41,43,45-46,48,50H,20-34H2/t41-,43-,45+,46?/m1/s1.
What are the key properties of N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide?
N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide has a molecular weight of 842.02 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide is sourced from PubChem (CID 6681098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).