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

C32H30Cl2N4O5S — CID 6680262

IUPACN-[[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
SMILESC[C@H]1[C@@H](Cn2cnc(Cl)c2Cl)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C32H30Cl2N4O5S/c1-20-26(17-38-19-36-30(33)31(38)34)42-32(43-29(20)24-11-9-22(18-39)10-12-24)25-13-7-21(8-14-25)16-37-44(40,41)27-6-2-4-23-5-3-15-35-28(23)27/h2-15,19-20,26,29,32,37,39H,16-18H2,1H3/t20-,26+,29+,32?/m0/s1
InChIKeyDQFYIDMUMLLALS-SXLXFWRMSA-N
MW653.59 g/mol
LogP6.20
Rot. Bonds9

About 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

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 (PubChem CID 6680262) has the molecular formula C32H30Cl2N4O5S and a molecular weight of 653.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID6680262
Molecular FormulaC32H30Cl2N4O5S
Molecular Weight653.59 g/mol
Exact Mass652.13
IUPAC NameN-[[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
SMILESC[C@H]1[C@@H](Cn2cnc(Cl)c2Cl)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C32H30Cl2N4O5S/c1-20-26(17-38-19-36-30(33)31(38)34)42-32(43-29(20)24-11-9-22(18-39)10-12-24)25-13-7-21(8-14-25)16-37-44(40,41)27-6-2-4-23-5-3-15-35-28(23)27/h2-15,19-20,26,29,32,37,39H,16-18H2,1H3/t20-,26+,29+,32?/m0/s1
InChIKeyDQFYIDMUMLLALS-SXLXFWRMSA-N
XLogP6.20
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.59
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(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-[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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6680240
4-[[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6689714
4-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6683970
2-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 4134574
2,2,2-trichloro-N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 5127641
N-[[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]hexadecanamide
CID 4086894
N-[[4-[(2S,4S,5R,6R)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6683967
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H](Cn2cnc(Cl)c2Cl)OC(c2ccc(CNS(=O)(=O)c3cccc4cccnc34)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 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?
The InChIKey is DQFYIDMUMLLALS-SXLXFWRMSA-N. The full InChI is InChI=1S/C32H30Cl2N4O5S/c1-20-26(17-38-19-36-30(33)31(38)34)42-32(43-29(20)24-11-9-22(18-39)10-12-24)25-13-7-21(8-14-25)16-37-44(40,41)27-6-2-4-23-5-3-15-35-28(23)27/h2-15,19-20,26,29,32,37,39H,16-18H2,1H3/t20-,26+,29+,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 653.59 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6680262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).