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

C28H25F2N3O4S — CID 78427631

IUPACN-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1
InChIInChI=1S/C28H25F2N3O4S/c29-26(30)22-7-1-2-8-23(22)28(35)14-17-33(18-15-28)27(34)20-10-12-21(13-11-20)32-38(36,37)24-9-3-5-19-6-4-16-31-25(19)24/h1-13,16,26,32,35H,14-15,17-18H2
InChIKeySPSTWGVOXKBKQB-UHFFFAOYSA-N
MW537.59 g/mol
LogP5.10
Rot. Bonds6

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

N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 78427631) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID78427631
Molecular FormulaC28H25F2N3O4S
Molecular Weight537.59 g/mol
Exact Mass537.15
IUPAC NameN-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1
InChIInChI=1S/C28H25F2N3O4S/c29-26(30)22-7-1-2-8-23(22)28(35)14-17-33(18-15-28)27(34)20-10-12-21(13-11-20)32-38(36,37)24-9-3-5-19-6-4-16-31-25(19)24/h1-13,16,26,32,35H,14-15,17-18H2
InChIKeySPSTWGVOXKBKQB-UHFFFAOYSA-N
XLogP5.10
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.59
LogP ≤ 55.10
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-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 78427631) is N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(c2ccccc2C(F)F)CC1.
What is the InChIKey of N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is SPSTWGVOXKBKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c29-26(30)22-7-1-2-8-23(22)28(35)14-17-33(18-15-28)27(34)20-10-12-21(13-11-20)32-38(36,37)24-9-3-5-19-6-4-16-31-25(19)24/h1-13,16,26,32,35H,14-15,17-18H2.
What are the key properties of N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 537.59 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(difluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 78427631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).