2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide

C28H43N3O2S2 — CID 57237384

IUPAC2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(CCCCCN2CCN(c3ccccc3)CC2)ccc1SC
InChIInChI=1S/C28H43N3O2S2/c1-4-17-31(18-5-2)35(32,33)28-24-25(15-16-27(28)34-3)12-8-7-11-19-29-20-22-30(23-21-29)26-13-9-6-10-14-26/h6,9-10,13-16,24H,4-5,7-8,11-12,17-23H2,1-3H3
InChIKeyBVDSMSORJGXYDC-UHFFFAOYSA-N
MW517.81 g/mol
LogP5.75
Rot. Bonds14

About 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide

2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide (PubChem CID 57237384) has the molecular formula C28H43N3O2S2 and a molecular weight of 517.81 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide
PubChem CID57237384
Molecular FormulaC28H43N3O2S2
Molecular Weight517.81 g/mol
Exact Mass517.28
IUPAC Name2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc(CCCCCN2CCN(c3ccccc3)CC2)ccc1SC
InChIInChI=1S/C28H43N3O2S2/c1-4-17-31(18-5-2)35(32,33)28-24-25(15-16-27(28)34-3)12-8-7-11-19-29-20-22-30(23-21-29)26-13-9-6-10-14-26/h6,9-10,13-16,24H,4-5,7-8,11-12,17-23H2,1-3H3
InChIKeyBVDSMSORJGXYDC-UHFFFAOYSA-N
XLogP5.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.81
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide
CID 57291702
2-methoxy-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N-propylbenzenesulfonamide
CID 70458180
6-[3-(4-phenylpiperazin-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 11089822
4-[3-(4-phenylpiperazin-1-yl)propyl]benzene-1,2-diamine
CID 11001412
2-[2-(4-phenylpiperazin-1-yl)ethyl]hexanoic acid;dihydrochloride
CID 142749388
N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
CID 88680326
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
2-(4-butylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 38809706
5-methyl-3-[5-(4-phenylpiperazin-1-yl)pentyl]-1,2-oxazole
CID 142390486
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
1-(3-methylphenyl)-4-[4-[4-(1-nitrosobutyl)phenyl]butyl]piperazine
CID 57323329
2-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 71910704

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide (CID 57237384) is 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc(CCCCCN2CCN(c3ccccc3)CC2)ccc1SC.
What is the InChIKey of 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is BVDSMSORJGXYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O2S2/c1-4-17-31(18-5-2)35(32,33)28-24-25(15-16-27(28)34-3)12-8-7-11-19-29-20-22-30(23-21-29)26-13-9-6-10-14-26/h6,9-10,13-16,24H,4-5,7-8,11-12,17-23H2,1-3H3.
What are the key properties of 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide?
2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 517.81 g/mol, XLogP of 5.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 57237384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).