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

C28H24ClF2N3O5S — CID 90418994

IUPACN-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC(F)F)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H24ClF2N3O5S/c29-22-8-2-1-7-21(22)28(36)12-15-34(16-13-28)26(35)20-11-10-19(17-23(20)39-27(30)31)33-40(37,38)24-9-3-5-18-6-4-14-32-25(18)24/h1-11,14,17,27,33,36H,12-13,15-16H2
InChIKeyVMUCWWDHVOQUAX-UHFFFAOYSA-N
MW588.03 g/mol
LogP5.41
Rot. Bonds7

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

N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide (PubChem CID 90418994) has the molecular formula C28H24ClF2N3O5S and a molecular weight of 588.03 g/mol. Its IUPAC name is N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
PubChem CID90418994
Molecular FormulaC28H24ClF2N3O5S
Molecular Weight588.03 g/mol
Exact Mass587.11
IUPAC NameN-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC(F)F)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H24ClF2N3O5S/c29-22-8-2-1-7-21(22)28(36)12-15-34(16-13-28)26(35)20-11-10-19(17-23(20)39-27(30)31)33-40(37,38)24-9-3-5-18-6-4-14-32-25(18)24/h1-11,14,17,27,33,36H,12-13,15-16H2
InChIKeyVMUCWWDHVOQUAX-UHFFFAOYSA-N
XLogP5.41
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide (CID 90418994) is N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1OC(F)F)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?
The InChIKey is VMUCWWDHVOQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N3O5S/c29-22-8-2-1-7-21(22)28(36)12-15-34(16-13-28)26(35)20-11-10-19(17-23(20)39-27(30)31)33-40(37,38)24-9-3-5-18-6-4-14-32-25(18)24/h1-11,14,17,27,33,36H,12-13,15-16H2.
What are the key properties of N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide?
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide has a molecular weight of 588.03 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90418994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).