N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide

C21H33N3O4S — CID 16863833

IUPACN,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C21H33N3O4S/c1-5-7-14-23(15-8-6-2)29(27,28)18-11-9-17(10-12-18)19(25)24-16-13-22-20(26)21(24,3)4/h9-12H,5-8,13-16H2,1-4H3,(H,22,26)
InChIKeyHTHLPXAEXDSCEX-UHFFFAOYSA-N
MW423.58 g/mol
LogP2.63
Rot. Bonds9

About N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide

N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide (PubChem CID 16863833) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide
PubChem CID16863833
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC NameN,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C21H33N3O4S/c1-5-7-14-23(15-8-6-2)29(27,28)18-11-9-17(10-12-18)19(25)24-16-13-22-20(26)21(24,3)4/h9-12H,5-8,13-16H2,1-4H3,(H,22,26)
InChIKeyHTHLPXAEXDSCEX-UHFFFAOYSA-N
XLogP2.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide (CID 16863833) is N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2(C)C)cc1.
What is the InChIKey of N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide?
The InChIKey is HTHLPXAEXDSCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-5-7-14-23(15-8-6-2)29(27,28)18-11-9-17(10-12-18)19(25)24-16-13-22-20(26)21(24,3)4/h9-12H,5-8,13-16H2,1-4H3,(H,22,26).
What are the key properties of N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide?
N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide has a molecular weight of 423.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 16863833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).