methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate

C24H33N3O4S — CID 153307368

IUPACmethyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
SMILESCCC(Cc1ccc(S(=O)(=O)OC)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C24H33N3O4S/c1-5-24(26(2)3,18-19-6-12-22(13-7-19)32(29,30)31-4)23(28)20-8-10-21(11-9-20)27-16-14-25-15-17-27/h6-13,25H,5,14-18H2,1-4H3
InChIKeyHRNLCIUIAYGOOU-UHFFFAOYSA-N
MW459.61 g/mol
LogP2.57
Rot. Bonds9

About methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate

methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate (PubChem CID 153307368) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
PubChem CID153307368
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Namemethyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
SMILESCCC(Cc1ccc(S(=O)(=O)OC)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C
InChIInChI=1S/C24H33N3O4S/c1-5-24(26(2)3,18-19-6-12-22(13-7-19)32(29,30)31-4)23(28)20-8-10-21(11-9-20)27-16-14-25-15-17-27/h6-13,25H,5,14-18H2,1-4H3
InChIKeyHRNLCIUIAYGOOU-UHFFFAOYSA-N
XLogP2.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 153307367
4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
CID 145400664
tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
CID 153307363
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde
CID 145400654
2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 129174671
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 142633495
1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
CID 129174730
2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;methane;4-prop-2-enoyloxybutyl 3-[4-[4-[2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-[4-[4-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]piperazin-1-yl]benzoyl]butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]butanoyl]phenyl]piperazin-1-yl]propanoate;4-prop-2-enoyloxybutyl prop-2-enoate
CID 158913518
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate?
The IUPAC name of methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate (CID 153307368) is methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate.
What is the SMILES notation for methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate?
The canonical SMILES for methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate is CCC(Cc1ccc(S(=O)(=O)OC)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.
What is the InChIKey of methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate?
The InChIKey is HRNLCIUIAYGOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-5-24(26(2)3,18-19-6-12-22(13-7-19)32(29,30)31-4)23(28)20-8-10-21(11-9-20)27-16-14-25-15-17-27/h6-13,25H,5,14-18H2,1-4H3.
What are the key properties of methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate?
methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate has a molecular weight of 459.61 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate is sourced from PubChem (CID 153307368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).