(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one

C22H25ClN4O3S — CID 2134866

IUPAC(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C22H25ClN4O3S/c1-16(13-21-24-19-7-2-3-8-20(19)31(29,30)25-21)14-22(28)27-11-9-26(10-12-27)18-6-4-5-17(23)15-18/h2-8,15-16H,9-14H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyUIDBYBVBKCZRSC-MRXNPFEDSA-N
MW460.99 g/mol
LogP3.62
Rot. Bonds5

About (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one

(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one (PubChem CID 2134866) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one
PubChem CID2134866
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one
SMILESC[C@@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C22H25ClN4O3S/c1-16(13-21-24-19-7-2-3-8-20(19)31(29,30)25-21)14-22(28)27-11-9-26(10-12-27)18-6-4-5-17(23)15-18/h2-8,15-16H,9-14H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyUIDBYBVBKCZRSC-MRXNPFEDSA-N
XLogP3.62
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one with MolForge

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
CID 20921930
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylindol-1-yl)ethanone
CID 3573553
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
CID 119874784

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one?
The IUPAC name of (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one (CID 2134866) is (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one?
The canonical SMILES for (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one is C[C@@H](CC(=O)N1CCN(c2cccc(Cl)c2)CC1)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one?
The InChIKey is UIDBYBVBKCZRSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-16(13-21-24-19-7-2-3-8-20(19)31(29,30)25-21)14-22(28)27-11-9-26(10-12-27)18-6-4-5-17(23)15-18/h2-8,15-16H,9-14H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one?
(3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one has a molecular weight of 460.99 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 2134866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).