4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde

C13H20N4O4S — CID 110613961

IUPAC4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde
SMILESCNS(=O)(=O)Nc1cc(N2CCN(C=O)CC2)ccc1OC
InChIInChI=1S/C13H20N4O4S/c1-14-22(19,20)15-12-9-11(3-4-13(12)21-2)17-7-5-16(10-18)6-8-17/h3-4,9-10,14-15H,5-8H2,1-2H3
InChIKeyYZFPXBHTODLTDD-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.15
Rot. Bonds6

About 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde

4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde (PubChem CID 110613961) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde
PubChem CID110613961
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde
SMILESCNS(=O)(=O)Nc1cc(N2CCN(C=O)CC2)ccc1OC
InChIInChI=1S/C13H20N4O4S/c1-14-22(19,20)15-12-9-11(3-4-13(12)21-2)17-7-5-16(10-18)6-8-17/h3-4,9-10,14-15H,5-8H2,1-2H3
InChIKeyYZFPXBHTODLTDD-UHFFFAOYSA-N
XLogP-0.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]butane-1-sulfonamide
CID 110428724
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-2-methylbenzenesulfonamide
CID 110604584
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 110604554
N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359707
3-(4-ethylphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]propanamide
CID 110604577
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-phenoxypropanamide
CID 110428691
1-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-(oxan-4-yl)urea
CID 110613966
2-(3,4-dimethylphenoxy)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]acetamide
CID 110426115
2-(2-methoxyethoxy)-N-(2-methoxy-5-piperidin-1-ylphenyl)ethanesulfonamide
CID 110613184
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056
N-(2-methoxy-5-morpholin-4-ylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 110359825
4-fluoro-N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359709

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde (CID 110613961) is 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde is CNS(=O)(=O)Nc1cc(N2CCN(C=O)CC2)ccc1OC.
What is the InChIKey of 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde?
The InChIKey is YZFPXBHTODLTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-14-22(19,20)15-12-9-11(3-4-13(12)21-2)17-7-5-16(10-18)6-8-17/h3-4,9-10,14-15H,5-8H2,1-2H3.
What are the key properties of 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde?
4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde has a molecular weight of 328.39 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-(methylsulfamoylamino)phenyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110613961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).