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

C27H23Cl2N3O4S — CID 90447693

IUPACN-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C27H23Cl2N3O4S/c28-22-8-2-1-7-21(22)27(34)12-15-32(16-13-27)26(33)20-11-10-19(17-23(20)29)31-37(35,36)24-9-3-5-18-6-4-14-30-25(18)24/h1-11,14,17,31,34H,12-13,15-16H2
InChIKeyWHTJPCKRYOYDFR-UHFFFAOYSA-N
MW556.47 g/mol
LogP5.47
Rot. Bonds5

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

N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 90447693) has the molecular formula C27H23Cl2N3O4S and a molecular weight of 556.47 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID90447693
Molecular FormulaC27H23Cl2N3O4S
Molecular Weight556.47 g/mol
Exact Mass555.08
IUPAC NameN-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C27H23Cl2N3O4S/c28-22-8-2-1-7-21(22)27(34)12-15-32(16-13-27)26(33)20-11-10-19(17-23(20)29)31-37(35,36)24-9-3-5-18-6-4-14-30-25(18)24/h1-11,14,17,31,34H,12-13,15-16H2
InChIKeyWHTJPCKRYOYDFR-UHFFFAOYSA-N
XLogP5.47
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 90447693) is N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is WHTJPCKRYOYDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O4S/c28-22-8-2-1-7-21(22)27(34)12-15-32(16-13-27)26(33)20-11-10-19(17-23(20)29)31-37(35,36)24-9-3-5-18-6-4-14-30-25(18)24/h1-11,14,17,31,34H,12-13,15-16H2.
What are the key properties of N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 556.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 90447693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).