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

C32H32N4O5S3 — CID 6680240

IUPACN-[[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
SMILESCc1nnc(SC[C@H]2OC(c3ccc(CNS(=O)(=O)c4cccc5cccnc45)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]2C)s1
InChIInChI=1S/C32H32N4O5S3/c1-20-27(19-42-32-36-35-21(2)43-32)40-31(41-30(20)25-12-10-23(18-37)11-13-25)26-14-8-22(9-15-26)17-34-44(38,39)28-7-3-5-24-6-4-16-33-29(24)28/h3-16,20,27,30-31,34,37H,17-19H2,1-2H3/t20-,27+,30+,31?/m0/s1
InChIKeyBGHYBSJWHHPGRP-ZNARTDTKSA-N
MW648.83 g/mol
LogP5.95
Rot. Bonds10

About 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

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 (PubChem CID 6680240) has the molecular formula C32H32N4O5S3 and a molecular weight of 648.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID6680240
Molecular FormulaC32H32N4O5S3
Molecular Weight648.83 g/mol
Exact Mass648.15
IUPAC NameN-[[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
SMILESCc1nnc(SC[C@H]2OC(c3ccc(CNS(=O)(=O)c4cccc5cccnc45)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]2C)s1
InChIInChI=1S/C32H32N4O5S3/c1-20-27(19-42-32-36-35-21(2)43-32)40-31(41-30(20)25-12-10-23(18-37)11-13-25)26-14-8-22(9-15-26)17-34-44(38,39)28-7-3-5-24-6-4-16-33-29(24)28/h3-16,20,27,30-31,34,37H,17-19H2,1-2H3/t20-,27+,30+,31?/m0/s1
InChIKeyBGHYBSJWHHPGRP-ZNARTDTKSA-N
XLogP5.95
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoline-8-sulfonamide
CID 3400166
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6689477
[4-[(2S,4R,5R,6S)-2-[4-(aminomethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6683728
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-[(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-[(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-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6688328
2-[[(4S,5R,6R)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(quinolin-8-ylsulfonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680636
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6705531
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 5150636
N-[4-[(2S,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]benzamide
CID 6704426
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(SC[C@H]2OC(c3ccc(CNS(=O)(=O)c4cccc5cccnc45)cc3)O[C@@H](c3ccc(CO)cc3)[C@H]2C)s1.
What is the InChIKey of 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?
The InChIKey is BGHYBSJWHHPGRP-ZNARTDTKSA-N. The full InChI is InChI=1S/C32H32N4O5S3/c1-20-27(19-42-32-36-35-21(2)43-32)40-31(41-30(20)25-12-10-23(18-37)11-13-25)26-14-8-22(9-15-26)17-34-44(38,39)28-7-3-5-24-6-4-16-33-29(24)28/h3-16,20,27,30-31,34,37H,17-19H2,1-2H3/t20-,27+,30+,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 648.83 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6680240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).