N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H23F2N3O4S — CID 78210266

IUPACN-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIInChI=1S/C27H23F2N3O4S/c28-22-7-2-6-21(24(22)29)27(34)13-16-32(17-14-27)26(33)19-9-11-20(12-10-19)31-37(35,36)23-8-1-4-18-5-3-15-30-25(18)23/h1-12,15,31,34H,13-14,16-17H2
InChIKeyRUSUEDHOOJCQAP-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.44
Rot. Bonds5

About N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 78210266) has the molecular formula C27H23F2N3O4S and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID78210266
Molecular FormulaC27H23F2N3O4S
Molecular Weight523.56 g/mol
Exact Mass523.14
IUPAC NameN-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1
InChIInChI=1S/C27H23F2N3O4S/c28-22-7-2-6-21(24(22)29)27(34)13-16-32(17-14-27)26(33)19-9-11-20(12-10-19)31-37(35,36)23-8-1-4-18-5-3-15-30-25(18)23/h1-12,15,31,34H,13-14,16-17H2
InChIKeyRUSUEDHOOJCQAP-UHFFFAOYSA-N
XLogP4.44
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 78210266) is N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2cccc(F)c2F)CC1.
What is the InChIKey of N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is RUSUEDHOOJCQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4S/c28-22-7-2-6-21(24(22)29)27(34)13-16-32(17-14-27)26(33)19-9-11-20(12-10-19)31-37(35,36)23-8-1-4-18-5-3-15-30-25(18)23/h1-12,15,31,34H,13-14,16-17H2.
What are the key properties of N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 523.56 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-difluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 78210266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).