N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C26H31N3O4S — CID 90418945

IUPACN-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)CC1(CO)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-19(2)17-26(18-30)12-15-29(16-13-26)25(31)21-8-10-22(11-9-21)28-34(32,33)23-7-3-5-20-6-4-14-27-24(20)23/h3-11,14,19,28,30H,12-13,15-18H2,1-2H3
InChIKeyZDHWRURKUSLOFY-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.30
Rot. Bonds7

About N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90418945) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90418945
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)CC1(CO)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-19(2)17-26(18-30)12-15-29(16-13-26)25(31)21-8-10-22(11-9-21)28-34(32,33)23-7-3-5-20-6-4-14-27-24(20)23/h3-11,14,19,28,30H,12-13,15-18H2,1-2H3
InChIKeyZDHWRURKUSLOFY-UHFFFAOYSA-N
XLogP4.30
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90418945) is N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(C)CC1(CO)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is ZDHWRURKUSLOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-19(2)17-26(18-30)12-15-29(16-13-26)25(31)21-8-10-22(11-9-21)28-34(32,33)23-7-3-5-20-6-4-14-27-24(20)23/h3-11,14,19,28,30H,12-13,15-18H2,1-2H3.
What are the key properties of N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 481.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(hydroxymethyl)-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90418945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).