N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide

C19H30N4O3S — CID 120994656

IUPACN-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C19H30N4O3S/c1-3-15(2)21-27(25,26)18-6-4-16(5-7-18)19(24)23-11-8-17(14-23)22-12-9-20-10-13-22/h4-7,15,17,20-21H,3,8-14H2,1-2H3
InChIKeyZBRYFIOLHPVSBZ-UHFFFAOYSA-N
MW394.54 g/mol
LogP0.88
Rot. Bonds6

About N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide

N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 120994656) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID120994656
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC NameN-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1
InChIInChI=1S/C19H30N4O3S/c1-3-15(2)21-27(25,26)18-6-4-16(5-7-18)19(24)23-11-8-17(14-23)22-12-9-20-10-13-22/h4-7,15,17,20-21H,3,8-14H2,1-2H3
InChIKeyZBRYFIOLHPVSBZ-UHFFFAOYSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
N-cyclopropyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120996105
N-[(2R)-butan-2-yl]-4-[4-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 51965937
2-methyl-N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]propanamide;hydrochloride
CID 120997281
4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-N-propan-2-ylbenzamide;hydrochloride
CID 120995696
[4-(2-methoxyethylsulfonyl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996500
(3-piperazin-1-ylpyrrolidin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120995898
N-[4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 120997852
N-[(2S)-butan-2-yl]-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41442273
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 66260464
N-[4-(butan-2-ylsulfamoyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223986

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide (CID 120994656) is N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(N3CCNCC3)C2)cc1.
What is the InChIKey of N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is ZBRYFIOLHPVSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-3-15(2)21-27(25,26)18-6-4-16(5-7-18)19(24)23-11-8-17(14-23)22-12-9-20-10-13-22/h4-7,15,17,20-21H,3,8-14H2,1-2H3.
What are the key properties of N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide?
N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 394.54 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 120994656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).