N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C50H56N8O8S2 — CID 157299835

IUPACN-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C[C@@H]2CCOC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/2C25H28N4O4S/c2*30-25(29-14-12-28(13-15-29)17-19-10-16-33-18-19)21-6-8-22(9-7-21)27-34(31,32)23-5-1-3-20-4-2-11-26-24(20)23/h2*1-9,11,19,27H,10,12-18H2/t2*19-/m10/s1
InChIKeyBBTQJISMHUCSPV-OYPHMNEHSA-N
MW961.18 g/mol
LogP5.66
Rot. Bonds12

About N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 157299835) has the molecular formula C50H56N8O8S2 and a molecular weight of 961.18 g/mol. Its IUPAC name is N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID157299835
Molecular FormulaC50H56N8O8S2
Molecular Weight961.18 g/mol
Exact Mass960.37
IUPAC NameN-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C[C@@H]2CCOC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C[C@H]2CCOC2)CC1
InChIInChI=1S/2C25H28N4O4S/c2*30-25(29-14-12-28(13-15-29)17-19-10-16-33-18-19)21-6-8-22(9-7-21)27-34(31,32)23-5-1-3-20-4-2-11-26-24(20)23/h2*1-9,11,19,27H,10,12-18H2/t2*19-/m10/s1
InChIKeyBBTQJISMHUCSPV-OYPHMNEHSA-N
XLogP5.66
TPSA183.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.18
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Mitapivat
CID 59634741
Mitapivat Sulfate
CID 134693700
N-[4-(1-piperidinylcarbonyl)phenyl]-8-quinolinesulfonamide
CID 1295703
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 2946654
N-[4-[4-[dideuterio-(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 168270749
Pyridin-3-ylmethyl 1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carbodithioate
CID 168271248
Ethyl 4-(2-methylpropyl)-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidine-4-carboxylate
CID 90418893
N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418945
N-[4-[4-hydroxy-4-(pyridin-3-ylmethyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419052
N-[4-[4-(ethoxymethyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419082
N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419962
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447573

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 157299835) is N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C[C@@H]2CCOC2)CC1.O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C[C@H]2CCOC2)CC1.
What is the InChIKey of N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BBTQJISMHUCSPV-OYPHMNEHSA-N. The full InChI is InChI=1S/2C25H28N4O4S/c2*30-25(29-14-12-28(13-15-29)17-19-10-16-33-18-19)21-6-8-22(9-7-21)27-34(31,32)23-5-1-3-20-4-2-11-26-24(20)23/h2*1-9,11,19,27H,10,12-18H2/t2*19-/m10/s1.
What are the key properties of N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 961.18 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(3R)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;N-[4-[4-[[(3S)-oxolan-3-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 157299835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).