N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride

C21H29Cl2N3O3S — CID 3087188

IUPACN-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCCc3ccncc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O3S.2ClH/c1-28(26,27)23-20-6-4-18(5-7-20)21(25)19-10-15-24(16-11-19)14-2-3-17-8-12-22-13-9-17;;/h4-9,12-13,19,23H,2-3,10-11,14-16H2,1H3;2*1H
InChIKeyORCFKMLLIDEIRM-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.82
Rot. Bonds8

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

N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride (PubChem CID 3087188) has the molecular formula C21H29Cl2N3O3S and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
PubChem CID3087188
Molecular FormulaC21H29Cl2N3O3S
Molecular Weight474.45 g/mol
Exact Mass473.13
IUPAC NameN-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride
SMILESCS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCCc3ccncc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H27N3O3S.2ClH/c1-28(26,27)23-20-6-4-18(5-7-20)21(25)19-10-15-24(16-11-19)14-2-3-17-8-12-22-13-9-17;;/h4-9,12-13,19,23H,2-3,10-11,14-16H2,1H3;2*1H
InChIKeyORCFKMLLIDEIRM-UHFFFAOYSA-N
XLogP3.82
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride with MolForge

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Related Compounds

E-4031
CID 3185
E-4031 dihydrochloride
CID 3087190
4'-Amino-3-(2-pyridyl)acrylophenone
CID 5354064
1-[(4-Acetyl-phenylcarbamoyl)-methyl]-3-methyl-pyridinium
CID 24747055
(4-(Piperazin-1-yl)phenyl)(pyridin-3-yl)methanone
CID 1510322
1-(4-{4-[(Pyridin-3-yl)methyl]piperazin-1-yl}phenyl)ethan-1-one
CID 757138
N-(5-oxo-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15981007
N-(2-oxo-5-pyridin-4-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981107
N-(2-oxo-5-pyridin-3-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981108
N-[3-(4-isopropylpiperazin-1-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]methanesulfonamide
CID 16035632
(E)-N-hydroxy-3-[5-[(E)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 24756884
N-methyl-N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 53309972

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride (CID 3087188) is N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride is CS(=O)(=O)Nc1ccc(C(=O)C2CCN(CCCc3ccncc3)CC2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
The InChIKey is ORCFKMLLIDEIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S.2ClH/c1-28(26,27)23-20-6-4-18(5-7-20)21(25)19-10-15-24(16-11-19)14-2-3-17-8-12-22-13-9-17;;/h4-9,12-13,19,23H,2-3,10-11,14-16H2,1H3;2*1H.
What are the key properties of N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride?
N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride has a molecular weight of 474.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-pyridin-4-ylpropyl)piperidine-4-carbonyl]phenyl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 3087188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).