3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide

C16H23N3O4S — CID 110408582

IUPAC3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-13-3-5-15(6-4-13)17-24(22,23)11-14(2)16(21)19-9-7-18(12-20)8-10-19/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyVHPZNTVWGWTKHB-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.67
Rot. Bonds6

About 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide

3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide (PubChem CID 110408582) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
PubChem CID110408582
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-13-3-5-15(6-4-13)17-24(22,23)11-14(2)16(21)19-9-7-18(12-20)8-10-19/h3-6,12,14,17H,7-11H2,1-2H3
InChIKeyVHPZNTVWGWTKHB-UHFFFAOYSA-N
XLogP0.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanopiperidin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide
CID 110634355
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
2-methyl-3-[(4-methylphenyl)sulfamoyl]-N,N-dipropylpropanamide
CID 110416408
2-methyl-N-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110409028
4-formyl-N-[4-(methanesulfonamido)phenyl]piperazine-1-carboxamide
CID 108875353
4-[[(2S)-2-carboxypropyl]sulfonylamino]benzoic acid
CID 42220628
N-(2-cyanophenyl)-2-methyl-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110428390
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110429064
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
N-[2-(4-fluorophenyl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)sulfamoyl]propanamide
CID 110607539
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
CID 112991865
4-methyl-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]benzenesulfonamide
CID 169371487

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide (CID 110408582) is 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CC(C)C(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
The InChIKey is VHPZNTVWGWTKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-13-3-5-15(6-4-13)17-24(22,23)11-14(2)16(21)19-9-7-18(12-20)8-10-19/h3-6,12,14,17H,7-11H2,1-2H3.
What are the key properties of 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide?
3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide has a molecular weight of 353.44 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)-2-methyl-N-(4-methylphenyl)-3-oxopropane-1-sulfonamide is sourced from PubChem (CID 110408582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).