3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

C21H30N4O3S — CID 86875946

IUPAC3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESC#CCCN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-5-10-23-13-15-25(16-14-23)21(26)19-17-18(29(27,28)22(2)3)8-9-20(19)24-11-6-7-12-24/h1,8-9,17H,5-7,10-16H2,2-3H3
InChIKeyJJLQPTVWFQZAIC-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.32
Rot. Bonds6

About 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide

3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (PubChem CID 86875946) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
PubChem CID86875946
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
SMILESC#CCCN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1
InChIInChI=1S/C21H30N4O3S/c1-4-5-10-23-13-15-25(16-14-23)21(26)19-17-18(29(27,28)22(2)3)8-9-20(19)24-11-6-7-12-24/h1,8-9,17H,5-7,10-16H2,2-3H3
InChIKeyJJLQPTVWFQZAIC-UHFFFAOYSA-N
XLogP1.32
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55901778
N,N-dimethyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-4-piperidin-1-ylbenzenesulfonamide
CID 39969807
3-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]-N,N-dimethyl-4-piperidin-1-ylbenzenesulfonamide
CID 55368190
3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55905673
N,N-dimethyl-3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55978794
5-(dimethylsulfamoyl)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 51149690
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;hydrochloride
CID 120810322
(4-ethylpiperazin-1-yl)-(5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylphenyl)methanone
CID 134016872
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-N,N-diethyl-4-pyrrolidin-1-ylbenzenesulfonamide
CID 55564764
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The IUPAC name of 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide (CID 86875946) is 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The canonical SMILES for 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is C#CCCN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)CC1.
What is the InChIKey of 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
The InChIKey is JJLQPTVWFQZAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-5-10-23-13-15-25(16-14-23)21(26)19-17-18(29(27,28)22(2)3)8-9-20(19)24-11-6-7-12-24/h1,8-9,17H,5-7,10-16H2,2-3H3.
What are the key properties of 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide?
3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-3-ynylpiperazine-1-carbonyl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide is sourced from PubChem (CID 86875946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).