N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide

C17H25N3O4S — CID 109064399

IUPACN-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C17H25N3O4S/c1-3-4-8-18(2)25(23,24)16-7-5-6-15(13-16)17(22)20-11-9-19(14-21)10-12-20/h5-7,13-14H,3-4,8-12H2,1-2H3
InChIKeyRPBRVHHVHBEPOK-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.02
Rot. Bonds7

About N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide

N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide (PubChem CID 109064399) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
PubChem CID109064399
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1
InChIInChI=1S/C17H25N3O4S/c1-3-4-8-18(2)25(23,24)16-7-5-6-15(13-16)17(22)20-11-9-19(14-21)10-12-20/h5-7,13-14H,3-4,8-12H2,1-2H3
InChIKeyRPBRVHHVHBEPOK-UHFFFAOYSA-N
XLogP1.02
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677161
N-butyl-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109063489
4-[3-(4-ethylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109064308
N-butyl-4-(4-ethylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 109060391
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
N,N-diethyl-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053776
3-(4-formylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 109064404
4-[3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 109063450
4-[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 109063117
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
4-[2-[butyl(methyl)amino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254354

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide (CID 109064399) is N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide is CCCCN(C)S(=O)(=O)c1cccc(C(=O)N2CCN(C=O)CC2)c1.
What is the InChIKey of N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide?
The InChIKey is RPBRVHHVHBEPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-3-4-8-18(2)25(23,24)16-7-5-6-15(13-16)17(22)20-11-9-19(14-21)10-12-20/h5-7,13-14H,3-4,8-12H2,1-2H3.
What are the key properties of N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide?
N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide has a molecular weight of 367.47 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-formylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 109064399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).