N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide

C19H30N4O3S — CID 120997534

IUPACN-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C19H30N4O3S/c1-19(2,3)21-27(25,26)17-6-4-15(5-7-17)18(24)23-11-8-16(14-23)22-12-9-20-10-13-22/h4-7,16,20-21H,8-14H2,1-3H3
InChIKeyNABVGPXQCKTVAV-UHFFFAOYSA-N
MW394.54 g/mol
LogP0.88
Rot. Bonds4

About N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide

N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 120997534) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID120997534
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC NameN-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C19H30N4O3S/c1-19(2,3)21-27(25,26)17-6-4-15(5-7-17)18(24)23-11-8-16(14-23)22-12-9-20-10-13-22/h4-7,16,20-21H,8-14H2,1-3H3
InChIKeyNABVGPXQCKTVAV-UHFFFAOYSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120996105
N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120994656
(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120995898
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 119539094
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
2,2-dimethyl-N-[[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]methyl]propanamide;hydrochloride
CID 120997636
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
(1-tert-butylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997987

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide (CID 120997534) is N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.
What is the InChIKey of N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is NABVGPXQCKTVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-19(2,3)21-27(25,26)17-6-4-15(5-7-17)18(24)23-11-8-16(14-23)22-12-9-20-10-13-22/h4-7,16,20-21H,8-14H2,1-3H3.
What are the key properties of N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 394.54 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 120997534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).