N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride

C23H27Cl2N3O3S — CID 3087201

IUPACN-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(C(=O)C2CCN(Cc3cnc4ccccc4c3)CC2)cc1.Cl.Cl
InChIInChI=1S/C23H25N3O3S.2ClH/c1-30(28,29)25-21-8-6-18(7-9-21)23(27)19-10-12-26(13-11-19)16-17-14-20-4-2-3-5-22(20)24-15-17;;/h2-9,14-15,19,25H,10-13,16H2,1H3;2*1H
InChIKeyNMTDDNKTKJNDFK-UHFFFAOYSA-N
MW496.46 g/mol
LogP4.54
Rot. Bonds6

About N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride

N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 3087201) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID3087201
Molecular FormulaC23H27Cl2N3O3S
Molecular Weight496.46 g/mol
Exact Mass495.12
IUPAC NameN-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(C(=O)C2CCN(Cc3cnc4ccccc4c3)CC2)cc1.Cl.Cl
InChIInChI=1S/C23H25N3O3S.2ClH/c1-30(28,29)25-21-8-6-18(7-9-21)23(27)19-10-12-26(13-11-19)16-17-14-20-4-2-3-5-22(20)24-15-17;;/h2-9,14-15,19,25H,10-13,16H2,1H3;2*1H
InChIKeyNMTDDNKTKJNDFK-UHFFFAOYSA-N
XLogP4.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride (CID 3087201) is N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride is CS(=O)(=O)Nc1ccc(C(=O)C2CCN(Cc3cnc4ccccc4c3)CC2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is NMTDDNKTKJNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S.2ClH/c1-30(28,29)25-21-8-6-18(7-9-21)23(27)19-10-12-26(13-11-19)16-17-14-20-4-2-3-5-22(20)24-15-17;;/h2-9,14-15,19,25H,10-13,16H2,1H3;2*1H.
What are the key properties of N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 496.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(quinolin-3-ylmethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 3087201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).