N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H26FN3O4S — CID 86296318

IUPACN-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H26FN3O4S/c1-19-18-22(29)9-12-24(19)28(34)13-16-32(17-14-28)27(33)21-7-10-23(11-8-21)31-37(35,36)25-6-2-4-20-5-3-15-30-26(20)25/h2-12,15,18,31,34H,13-14,16-17H2,1H3
InChIKeyKDGMBJSLJKOURT-UHFFFAOYSA-N
MW519.60 g/mol
LogP4.61
Rot. Bonds5

About N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 86296318) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID86296318
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC NameN-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1cc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H26FN3O4S/c1-19-18-22(29)9-12-24(19)28(34)13-16-32(17-14-28)27(33)21-7-10-23(11-8-21)31-37(35,36)25-6-2-4-20-5-3-15-30-26(20)25/h2-12,15,18,31,34H,13-14,16-17H2,1H3
InChIKeyKDGMBJSLJKOURT-UHFFFAOYSA-N
XLogP4.61
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 781543
CID 781543
CID 5045370
CID 5045370
CID 57383377
CID 57383377
CID 78210266
CID 78210266
CID 142581467
CID 142581467
CID 776645
CID 776645
CID 1295703
CID 1295703
CID 2946654
CID 2946654
CID 3556203
CID 3556203
CID 5307126
CID 5307126
CID 168270749
CID 168270749
CID 57382745
CID 57382745

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 86296318) is N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is Cc1cc(F)ccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KDGMBJSLJKOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-19-18-22(29)9-12-24(19)28(34)13-16-32(17-14-28)27(33)21-7-10-23(11-8-21)31-37(35,36)25-6-2-4-20-5-3-15-30-26(20)25/h2-12,15,18,31,34H,13-14,16-17H2,1H3.
What are the key properties of N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 519.60 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluoro-2-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 86296318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).