4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide

C29H38N4O2S — CID 134817545

IUPAC4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
SMILESCN1CCC(CCCCc2ccc(S(=O)(=O)Nc3c(N4CCCC4)ccc4ncccc34)cc2)CC1
InChIInChI=1S/C29H38N4O2S/c1-32-21-16-24(17-22-32)8-3-2-7-23-10-12-25(13-11-23)36(34,35)31-29-26-9-6-18-30-27(26)14-15-28(29)33-19-4-5-20-33/h6,9-15,18,24,31H,2-5,7-8,16-17,19-22H2,1H3
InChIKeyHRSWREJECUVHPS-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.69
Rot. Bonds9

About 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide

4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide (PubChem CID 134817545) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
PubChem CID134817545
Molecular FormulaC29H38N4O2S
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide
SMILESCN1CCC(CCCCc2ccc(S(=O)(=O)Nc3c(N4CCCC4)ccc4ncccc34)cc2)CC1
InChIInChI=1S/C29H38N4O2S/c1-32-21-16-24(17-22-32)8-3-2-7-23-10-12-25(13-11-23)36(34,35)31-29-26-9-6-18-30-27(26)14-15-28(29)33-19-4-5-20-33/h6,9-15,18,24,31H,2-5,7-8,16-17,19-22H2,1H3
InChIKeyHRSWREJECUVHPS-UHFFFAOYSA-N
XLogP5.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(Quinolin-8-yl)benzenesulfonamide
CID 161167
8-(p-Toluenesulfonylamino)quinoline
CID 82533
5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
CID 659101
9-methyl-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
CID 16759925
1-(Phenylsulfonyl)-4-(1-piperazinyl)-1h-indole
CID 10154392
4-phenyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9889681
4-tert-butyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9954121
4-(4-Methyl-1-piperazinyl)-1-(phenylsulfonyl)-1H-indole
CID 10108884
1H-Indole, 1-[[4-(1-methylethyl)phenyl]sulfonyl]-3-(4-methyl-1-piperazinyl)-
CID 23653135
N-(3-{2-[4-(2-Methyl-5-quinolinyl)-1-piperazinyl]ethyl}phenyl)-1-propanesulfonamide
CID 49852000
11-(3-Fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
CID 53303985
2,4,6-trimethyl-N-(quinolin-8-yl)benzene-1-sulfonamide
CID 739450

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide (CID 134817545) is 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide is CN1CCC(CCCCc2ccc(S(=O)(=O)Nc3c(N4CCCC4)ccc4ncccc34)cc2)CC1.
What is the InChIKey of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide?
The InChIKey is HRSWREJECUVHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-32-21-16-24(17-22-32)8-3-2-7-23-10-12-25(13-11-23)36(34,35)31-29-26-9-6-18-30-27(26)14-15-28(29)33-19-4-5-20-33/h6,9-15,18,24,31H,2-5,7-8,16-17,19-22H2,1H3.
What are the key properties of 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide?
4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide has a molecular weight of 506.72 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-4-yl)butyl]-N-(6-pyrrolidin-1-ylquinolin-5-yl)benzenesulfonamide is sourced from PubChem (CID 134817545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).