2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide

C22H31N3O4S2 — CID 57291702

IUPAC2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CCCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C22H31N3O4S2/c1-30(26,27)21-12-11-19(18-22(21)31(23,28)29)8-4-3-7-13-24-14-16-25(17-15-24)20-9-5-2-6-10-20/h2,5-6,9-12,18H,3-4,7-8,13-17H2,1H3,(H2,23,28,29)
InChIKeyDFYCVKBGOHHBCY-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.27
Rot. Bonds9

About 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide

2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide (PubChem CID 57291702) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide
PubChem CID57291702
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC Name2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CCCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=O
InChIInChI=1S/C22H31N3O4S2/c1-30(26,27)21-12-11-19(18-22(21)31(23,28)29)8-4-3-7-13-24-14-16-25(17-15-24)20-9-5-2-6-10-20/h2,5-6,9-12,18H,3-4,7-8,13-17H2,1H3,(H2,23,28,29)
InChIKeyDFYCVKBGOHHBCY-UHFFFAOYSA-N
XLogP2.27
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[5-[4-(2-methylphenyl)piperazin-1-yl]pentyl]benzenesulfonamide
CID 70458167
2-methoxy-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N-propylbenzenesulfonamide
CID 70458180
2-methylsulfanyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]-N,N-dipropylbenzenesulfonamide
CID 57237384
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-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
CID 102317477
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
methyl 4-[3-(4-phenylpiperazin-1-yl)propylsulfamoylmethyl]benzoate
CID 140904101
5-methyl-3-[5-(4-phenylpiperazin-1-yl)pentyl]-1,2-oxazole
CID 142390486
N-[3-[5-(4-phenylpiperazin-1-yl)pentyl]phenyl]propanethioamide
CID 88680326
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide?
The IUPAC name of 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide (CID 57291702) is 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide.
What is the SMILES notation for 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide?
The canonical SMILES for 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide is CS(=O)(=O)c1ccc(CCCCCN2CCN(c3ccccc3)CC2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide?
The InChIKey is DFYCVKBGOHHBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-30(26,27)21-12-11-19(18-22(21)31(23,28)29)8-4-3-7-13-24-14-16-25(17-15-24)20-9-5-2-6-10-20/h2,5-6,9-12,18H,3-4,7-8,13-17H2,1H3,(H2,23,28,29).
What are the key properties of 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide?
2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide has a molecular weight of 465.64 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-5-[5-(4-phenylpiperazin-1-yl)pentyl]benzenesulfonamide is sourced from PubChem (CID 57291702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).