N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride

C19H25ClN4O3S — CID 120729176

IUPACN-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C19H24N4O3S.ClH/c1-20-27(25,26)17-7-4-15(5-8-17)6-9-19(24)23-12-11-22-14-18(23)16-3-2-10-21-13-16;/h2-5,7-8,10,13,18,20,22H,6,9,11-12,14H2,1H3;1H
InChIKeyRJPSCTMLBQXCPB-UHFFFAOYSA-N
MW424.95 g/mol
LogP1.52
Rot. Bonds6

About N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride

N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride (PubChem CID 120729176) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
PubChem CID120729176
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC NameN-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
SMILESCNS(=O)(=O)c1ccc(CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl
InChIInChI=1S/C19H24N4O3S.ClH/c1-20-27(25,26)17-7-4-15(5-8-17)6-9-19(24)23-12-11-22-14-18(23)16-3-2-10-21-13-16;/h2-5,7-8,10,13,18,20,22H,6,9,11-12,14H2,1H3;1H
InChIKeyRJPSCTMLBQXCPB-UHFFFAOYSA-N
XLogP1.52
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
4-methyl-N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 120731688
3-(4-methylphenyl)-N-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]propanamide
CID 120730434
3-naphthalen-2-yl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732001
3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731732
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione
CID 120732195
3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
N-ethyl-4-(2-pyridin-3-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 120732145

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride (CID 120729176) is N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride is CNS(=O)(=O)c1ccc(CCC(=O)N2CCNCC2c2cccnc2)cc1.Cl.
What is the InChIKey of N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is RJPSCTMLBQXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.ClH/c1-20-27(25,26)17-7-4-15(5-8-17)6-9-19(24)23-12-11-22-14-18(23)16-3-2-10-21-13-16;/h2-5,7-8,10,13,18,20,22H,6,9,11-12,14H2,1H3;1H.
What are the key properties of N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride?
N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 424.95 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120729176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).