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

C28H27ClN4O4S — CID 174761850

IUPACN-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESNCc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H27ClN4O4S/c29-24-8-2-1-7-23(24)28(35)12-15-33(16-13-28)27(34)22-11-10-21(17-20(22)18-30)32-38(36,37)25-9-3-5-19-6-4-14-31-26(19)25/h1-11,14,17,32,35H,12-13,15-16,18,30H2
InChIKeyIRHXLPQEXSPFNR-UHFFFAOYSA-N
MW551.07 g/mol
LogP4.27
Rot. Bonds6

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

N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 174761850) has the molecular formula C28H27ClN4O4S and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID174761850
Molecular FormulaC28H27ClN4O4S
Molecular Weight551.07 g/mol
Exact Mass550.14
IUPAC NameN-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESNCc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1
InChIInChI=1S/C28H27ClN4O4S/c29-24-8-2-1-7-23(24)28(35)12-15-33(16-13-28)27(34)22-11-10-21(17-20(22)18-30)32-38(36,37)25-9-3-5-19-6-4-14-31-26(19)25/h1-11,14,17,32,35H,12-13,15-16,18,30H2
InChIKeyIRHXLPQEXSPFNR-UHFFFAOYSA-N
XLogP4.27
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90419010
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[[dihydroxy(quinolin-8-yl)methyl]amino]-2-fluorophenyl]methanone
CID 90447703
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-8-fluoroquinoxaline-5-sulfonamide
CID 78427898
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid
CID 174762281
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
acetic acid;N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 162304803
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-[4-[2-fluoro-3-(hydroxymethyl)benzoyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59635113

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 174761850) is N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is NCc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1.
What is the InChIKey of N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is IRHXLPQEXSPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S/c29-24-8-2-1-7-23(24)28(35)12-15-33(16-13-28)27(34)22-11-10-21(17-20(22)18-30)32-38(36,37)25-9-3-5-19-6-4-14-31-26(19)25/h1-11,14,17,32,35H,12-13,15-16,18,30H2.
What are the key properties of N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 551.07 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 174761850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).