N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C29H27F2N3O5S — CID 146582351

IUPACN-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)F)CC1
InChIInChI=1S/C29H27F2N3O5S/c1-19-6-2-3-9-23(19)29(36)13-16-34(17-14-29)27(35)22-12-11-21(18-24(22)39-28(30)31)33-40(37,38)25-10-4-7-20-8-5-15-32-26(20)25/h2-12,15,18,28,33,36H,13-14,16-17H2,1H3
InChIKeyPZXMHUMUWZSIBX-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.07
Rot. Bonds7

About N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 146582351) has the molecular formula C29H27F2N3O5S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID146582351
Molecular FormulaC29H27F2N3O5S
Molecular Weight567.61 g/mol
Exact Mass567.16
IUPAC NameN-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)F)CC1
InChIInChI=1S/C29H27F2N3O5S/c1-19-6-2-3-9-23(19)29(36)13-16-34(17-14-29)27(35)22-12-11-21(18-24(22)39-28(30)31)33-40(37,38)25-10-4-7-20-8-5-15-32-26(20)25/h2-12,15,18,28,33,36H,13-14,16-17H2,1H3
InChIKeyPZXMHUMUWZSIBX-UHFFFAOYSA-N
XLogP5.07
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 146582351) is N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is Cc1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2OC(F)F)CC1.
What is the InChIKey of N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is PZXMHUMUWZSIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5S/c1-19-6-2-3-9-23(19)29(36)13-16-34(17-14-29)27(35)22-12-11-21(18-24(22)39-28(30)31)33-40(37,38)25-10-4-7-20-8-5-15-32-26(20)25/h2-12,15,18,28,33,36H,13-14,16-17H2,1H3.
What are the key properties of N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 567.61 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 146582351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).