N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide

C21H25N3O6S — CID 14423812

IUPACN-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NS(C)(=O)=O)c(C=O)c3)CC2)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-29-19-7-4-15(13-20(19)30-2)21(26)24-10-8-23(9-11-24)17-5-6-18(16(12-17)14-25)22-31(3,27)28/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeyDPOVHBFAZYEKQM-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.85
Rot. Bonds7

About N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide

N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide (PubChem CID 14423812) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide
PubChem CID14423812
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccc(NS(C)(=O)=O)c(C=O)c3)CC2)cc1OC
InChIInChI=1S/C21H25N3O6S/c1-29-19-7-4-15(13-20(19)30-2)21(26)24-10-8-23(9-11-24)17-5-6-18(16(12-17)14-25)22-31(3,27)28/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeyDPOVHBFAZYEKQM-UHFFFAOYSA-N
XLogP1.85
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 13236301
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
methyl 3-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoate
CID 113078463
2-amino-5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzoic acid
CID 139774630
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 113076928
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
N-[4-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 174841950
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765
methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
CID 55544412

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide (CID 14423812) is N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide is COc1ccc(C(=O)N2CCN(c3ccc(NS(C)(=O)=O)c(C=O)c3)CC2)cc1OC.
What is the InChIKey of N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide?
The InChIKey is DPOVHBFAZYEKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-29-19-7-4-15(13-20(19)30-2)21(26)24-10-8-23(9-11-24)17-5-6-18(16(12-17)14-25)22-31(3,27)28/h4-7,12-14,22H,8-11H2,1-3H3.
What are the key properties of N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide?
N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide is sourced from PubChem (CID 14423812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).