4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine

C21H27N3O5S — CID 147561444

IUPAC4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)O)cc3)C(C)C2)c1OC
InChIInChI=1S/C21H27N3O5S/c1-15-13-23(14-17-5-4-6-19(28-2)20(17)29-3)11-12-24(15)21(25)16-7-9-18(10-8-16)22-30(26)27/h4-10,15,22H,11-14H2,1-3H3,(H,26,27)
InChIKeyIZCFOOCIUPSJGR-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.60
Rot. Bonds7

About 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine

4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine (PubChem CID 147561444) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine.

Molecular Properties

Compound Name4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
PubChem CID147561444
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
SMILESCOc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)O)cc3)C(C)C2)c1OC
InChIInChI=1S/C21H27N3O5S/c1-15-13-23(14-17-5-4-6-19(28-2)20(17)29-3)11-12-24(15)21(25)16-7-9-18(10-8-16)22-30(26)27/h4-10,15,22H,11-14H2,1-3H3,(H,26,27)
InChIKeyIZCFOOCIUPSJGR-UHFFFAOYSA-N
XLogP2.60
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 113281872
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
ethyl (6R)-4-[[(3R)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174578
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine
CID 163618073
N-[[(2R)-4-[(2,3-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 124614604
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
The IUPAC name of 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine (CID 147561444) is 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine.
What is the SMILES notation for 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
The canonical SMILES for 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine is COc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)O)cc3)C(C)C2)c1OC.
What is the InChIKey of 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
The InChIKey is IZCFOOCIUPSJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-13-23(14-17-5-4-6-19(28-2)20(17)29-3)11-12-24(15)21(25)16-7-9-18(10-8-16)22-30(26)27/h4-10,15,22H,11-14H2,1-3H3,(H,26,27).
What are the key properties of 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine?
4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine has a molecular weight of 433.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine is sourced from PubChem (CID 147561444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).