N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide

C23H34N4O4S2 — CID 10005953

IUPACN-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H34N4O4S2/c1-3-32(28,29)25-21-7-6-8-22(19-21)27-17-15-26(16-18-27)14-5-4-13-24-33(30,31)23-11-9-20(2)10-12-23/h6-12,19,24-25H,3-5,13-18H2,1-2H3
InChIKeyXDOVWNOHIYMNIA-UHFFFAOYSA-N
MW494.68 g/mol
LogP2.64
Rot. Bonds11

About N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide

N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide (PubChem CID 10005953) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide
PubChem CID10005953
Molecular FormulaC23H34N4O4S2
Molecular Weight494.68 g/mol
Exact Mass494.20
IUPAC NameN-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C23H34N4O4S2/c1-3-32(28,29)25-21-7-6-8-22(19-21)27-17-15-26(16-18-27)14-5-4-13-24-33(30,31)23-11-9-20(2)10-12-23/h6-12,19,24-25H,3-5,13-18H2,1-2H3
InChIKeyXDOVWNOHIYMNIA-UHFFFAOYSA-N
XLogP2.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Naluzotan
CID 11430856
4-(3-Benzenesulfonamidophenyl)piperazine
CID 11849196
2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738590
4-methyl-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
CID 736064
4-(2-{[4-(Dimethylamino)benzyl]amino}ethyl)benzenesulfonamide hydrochloride
CID 4723880
1-[(2,4-Dimethylphenyl)sulfonyl]-4-phenylpiperazine
CID 775783
N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738589
4-ethyl-N-[4-(4-methylpiperazino)phenyl]benzenesulfonamide
CID 2747440
1-Benzenesulfonyl-4-o-tolyl-piperazine
CID 740952
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-propionamide
CID 10072874
Cyclopropanecarboxylic acid (3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-amide
CID 10254142
N-(3-{4-[4-(toluene-4-sulfonylamino)-butyl]-piperazin-1-yl}-phenyl)-acetamide
CID 10343434

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide (CID 10005953) is N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide is CCS(=O)(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
The InChIKey is XDOVWNOHIYMNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-3-32(28,29)25-21-7-6-8-22(19-21)27-17-15-26(16-18-27)14-5-4-13-24-33(30,31)23-11-9-20(2)10-12-23/h6-12,19,24-25H,3-5,13-18H2,1-2H3.
What are the key properties of N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide?
N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide has a molecular weight of 494.68 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(ethylsulfonylamino)phenyl]piperazin-1-yl]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10005953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).