3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide

C22H28Cl2N4O3S — CID 55656521

IUPAC3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESCN1CCN(CCCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1
InChIInChI=1S/C22H28Cl2N4O3S/c1-27-11-13-28(14-12-27)10-3-2-9-25-22(29)17-5-4-6-18(15-17)26-32(30,31)19-7-8-20(23)21(24)16-19/h4-8,15-16,26H,2-3,9-14H2,1H3,(H,25,29)
InChIKeyHLJPRQZSRGIMSD-UHFFFAOYSA-N
MW499.46 g/mol
LogP3.55
Rot. Bonds9

About 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide

3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide (PubChem CID 55656521) has the molecular formula C22H28Cl2N4O3S and a molecular weight of 499.46 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
PubChem CID55656521
Molecular FormulaC22H28Cl2N4O3S
Molecular Weight499.46 g/mol
Exact Mass498.13
IUPAC Name3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
SMILESCN1CCN(CCCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1
InChIInChI=1S/C22H28Cl2N4O3S/c1-27-11-13-28(14-12-27)10-3-2-9-25-22(29)17-5-4-6-18(15-17)26-32(30,31)19-7-8-20(23)21(24)16-19/h4-8,15-16,26H,2-3,9-14H2,1H3,(H,25,29)
InChIKeyHLJPRQZSRGIMSD-UHFFFAOYSA-N
XLogP3.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 7908049
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propylbenzamide
CID 17495670
N-(2-benzamidoethyl)-3-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 24659997
3-[(3,4-dichlorophenyl)sulfonylamino]-N-(3-imidazol-1-ylpropyl)benzamide
CID 35513286
3-[(4-ethoxyphenyl)sulfonylamino]-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 55660110
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 24687436
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
N-[3-(4-ethylpiperazin-1-yl)propyl]-3-(methanesulfonamido)benzamide
CID 55660415
3-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid
CID 2234493
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656593

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide (CID 55656521) is 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide is CN1CCN(CCCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
The InChIKey is HLJPRQZSRGIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O3S/c1-27-11-13-28(14-12-27)10-3-2-9-25-22(29)17-5-4-6-18(15-17)26-32(30,31)19-7-8-20(23)21(24)16-19/h4-8,15-16,26H,2-3,9-14H2,1H3,(H,25,29).
What are the key properties of 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide?
3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide has a molecular weight of 499.46 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 55656521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).