N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide

C33H34N2O5S — CID 54688925

IUPACN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)C1CC1
InChIInChI=1S/C33H34N2O5S/c36-27-19-28(25(16-20-9-10-20)17-21-11-12-21)40-33(37)31(27)30(22-13-14-22)24-5-1-7-26(18-24)35-41(38,39)29-8-2-4-23-6-3-15-34-32(23)29/h1-8,15,18-22,25,30,35-36H,9-14,16-17H2
InChIKeyHJKNBMVMDDGJBX-UHFFFAOYSA-N
MW570.71 g/mol
LogP6.92
Rot. Bonds11

About N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide

N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54688925) has the molecular formula C33H34N2O5S and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
PubChem CID54688925
Molecular FormulaC33H34N2O5S
Molecular Weight570.71 g/mol
Exact Mass570.22
IUPAC NameN-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide
SMILESO=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)C1CC1
InChIInChI=1S/C33H34N2O5S/c36-27-19-28(25(16-20-9-10-20)17-21-11-12-21)40-33(37)31(27)30(22-13-14-22)24-5-1-7-26(18-24)35-41(38,39)29-8-2-4-23-6-3-15-34-32(23)29/h1-8,15,18-22,25,30,35-36H,9-14,16-17H2
InChIKeyHJKNBMVMDDGJBX-UHFFFAOYSA-N
XLogP6.92
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide (CID 54688925) is N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide is O=c1oc(C(CC2CC2)CC2CC2)cc(O)c1C(c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is HJKNBMVMDDGJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5S/c36-27-19-28(25(16-20-9-10-20)17-21-11-12-21)40-33(37)31(27)30(22-13-14-22)24-5-1-7-26(18-24)35-41(38,39)29-8-2-4-23-6-3-15-34-32(23)29/h1-8,15,18-22,25,30,35-36H,9-14,16-17H2.
What are the key properties of N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide?
N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 570.71 g/mol, XLogP of 6.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[6-(1,3-dicyclopropylpropan-2-yl)-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 54688925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).