N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide

C15H21N3O6S — CID 112991875

IUPACN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C15H21N3O6S/c1-23-12-3-4-13(24-2)14(9-12)25(21,22)16-10-15(20)18-7-5-17(11-19)6-8-18/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyGFMXQZOLXMTVIU-UHFFFAOYSA-N
MW371.42 g/mol
LogP-0.72
Rot. Bonds7

About N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide

N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 112991875) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID112991875
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC NameN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCC(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C15H21N3O6S/c1-23-12-3-4-13(24-2)14(9-12)25(21,22)16-10-15(20)18-7-5-17(11-19)6-8-18/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyGFMXQZOLXMTVIU-UHFFFAOYSA-N
XLogP-0.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 27664736
4-methoxy-2-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 110712501
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
N-(2,3-dihydroxypropyl)-2,5-dimethoxybenzenesulfonamide
CID 66175426
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 112991880
2,5-dimethoxy-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504854
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)acetamide
CID 112995202
3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate
CID 3688922
N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961122
N-(3-hydroxy-2,2-dimethylpropyl)-2,5-dimethoxybenzenesulfonamide
CID 3771736

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide (CID 112991875) is N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is GFMXQZOLXMTVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-23-12-3-4-13(24-2)14(9-12)25(21,22)16-10-15(20)18-7-5-17(11-19)6-8-18/h3-4,9,11,16H,5-8,10H2,1-2H3.
What are the key properties of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide?
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 371.42 g/mol, XLogP of -0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 112991875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).