N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide

C16H23N3O4S — CID 112991865

IUPACN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-13(2)14-3-5-15(6-4-14)24(22,23)17-11-16(21)19-9-7-18(12-20)8-10-19/h3-6,12-13,17H,7-11H2,1-2H3
InChIKeyBLNIIPCZPXAZCT-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.39
Rot. Bonds6

About N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide

N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 112991865) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID112991865
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-13(2)14-3-5-15(6-4-14)24(22,23)17-11-16(21)19-9-7-18(12-20)8-10-19/h3-6,12-13,17H,7-11H2,1-2H3
InChIKeyBLNIIPCZPXAZCT-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
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

N-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide
CID 112994209
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 112991880
2-(cyclopropylmethylamino)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119680778
4-(dimethylsulfamoyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 112991821
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 112995974
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzenesulfonamide
CID 112991971
N-[3-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-4-propan-2-ylbenzenesulfonamide
CID 24537452
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
N-[2-(azepan-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 894307
4-chloro-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 112990867

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide (CID 112991865) is N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCC(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is BLNIIPCZPXAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-13(2)14-3-5-15(6-4-14)24(22,23)17-11-16(21)19-9-7-18(12-20)8-10-19/h3-6,12-13,17H,7-11H2,1-2H3.
What are the key properties of N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide?
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 112991865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).