N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide

C28H26ClN3O3S — CID 146583244

IUPACN-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)c4cccc5cccnc45)cc3)CC2)c(Cl)c1
InChIInChI=1S/C28H26ClN3O3S/c1-19-7-12-23(24(29)18-19)28(34)13-16-32(17-14-28)27(33)21-8-10-22(11-9-21)31-36(35)25-6-2-4-20-5-3-15-30-26(20)25/h2-12,15,18,31,34H,13-14,16-17H2,1H3
InChIKeySBLPWOCMEXNBPG-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.46
Rot. Bonds5

About N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide

N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide (PubChem CID 146583244) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
PubChem CID146583244
Molecular FormulaC28H26ClN3O3S
Molecular Weight520.05 g/mol
Exact Mass519.14
IUPAC NameN-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)c4cccc5cccnc45)cc3)CC2)c(Cl)c1
InChIInChI=1S/C28H26ClN3O3S/c1-19-7-12-23(24(29)18-19)28(34)13-16-32(17-14-28)27(33)21-8-10-22(11-9-21)31-36(35)25-6-2-4-20-5-3-15-30-26(20)25/h2-12,15,18,31,34H,13-14,16-17H2,1H3
InChIKeySBLPWOCMEXNBPG-UHFFFAOYSA-N
XLogP5.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
CID 166664137
[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid
CID 174762281
tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 141473568
N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146253726
N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 121290882
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
CID 90447703
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
(4-cyclopropyl-4-hydroxypiperidin-1-yl)-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146582794
N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 174761850
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide (CID 146583244) is N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide is Cc1ccc(C2(O)CCN(C(=O)c3ccc(NS(=O)c4cccc5cccnc45)cc3)CC2)c(Cl)c1.
What is the InChIKey of N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The InChIKey is SBLPWOCMEXNBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-19-7-12-23(24(29)18-19)28(34)13-16-32(17-14-28)27(33)21-8-10-22(11-9-21)31-36(35)25-6-2-4-20-5-3-15-30-26(20)25/h2-12,15,18,31,34H,13-14,16-17H2,1H3.
What are the key properties of N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide has a molecular weight of 520.05 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 146583244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).