N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H24FN3O4S — CID 78427632

IUPACN-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2)CC1
InChIInChI=1S/C27H24FN3O4S/c28-22-7-2-6-21(18-22)27(33)13-16-31(17-14-27)26(32)20-9-11-23(12-10-20)30-36(34,35)24-8-1-4-19-5-3-15-29-25(19)24/h1-12,15,18,30,33H,13-14,16-17H2
InChIKeyCVRHSGAFCDWKFY-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.30
Rot. Bonds5

About N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 78427632) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID78427632
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC NameN-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2)CC1
InChIInChI=1S/C27H24FN3O4S/c28-22-7-2-6-21(18-22)27(33)13-16-31(17-14-27)26(32)20-9-11-23(12-10-20)30-36(34,35)24-8-1-4-19-5-3-15-29-25(19)24/h1-12,15,18,30,33H,13-14,16-17H2
InChIKeyCVRHSGAFCDWKFY-UHFFFAOYSA-N
XLogP4.30
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mitapivat
CID 59634741
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-6-ylmethanone
CID 54581223
2-[(8-Quinolinylsulfonyl)amino]benzoic acid
CID 781543
N-(2-hydroxyphenyl)-4-(quinolin-8-ylsulfonylamino)benzamide
CID 5045370
N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 57383377
N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 78210266
[6-Fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581467
4-(Quinoline-8-sulfonamido)benzoic acid
CID 776645
3-(Quinolin-8-ylsulfonylamino)benzoic acid
CID 699753
N-cyclohexyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 1287296
N-[4-(1-piperidinylcarbonyl)phenyl]-8-quinolinesulfonamide
CID 1295703
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 2946654

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 78427632) is N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2)CC1.
What is the InChIKey of N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is CVRHSGAFCDWKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c28-22-7-2-6-21(18-22)27(33)13-16-31(17-14-27)26(32)20-9-11-23(12-10-20)30-36(34,35)24-8-1-4-19-5-3-15-29-25(19)24/h1-12,15,18,30,33H,13-14,16-17H2.
What are the key properties of N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 505.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 78427632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).