2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide

C20H36N4O2S — CID 59230957

IUPAC2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide
SMILESCN1CCN(c2ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H36N4O2S/c1-20(2,3)27(25,26)22-13-7-5-6-12-21-18-8-10-19(11-9-18)24-16-14-23(4)15-17-24/h8-11,21-22H,5-7,12-17H2,1-4H3
InChIKeyYPHXANDWONPAKD-UHFFFAOYSA-N
MW396.60 g/mol
LogP2.74
Rot. Bonds9

About 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide

2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide (PubChem CID 59230957) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide
PubChem CID59230957
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide
SMILESCN1CCN(c2ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H36N4O2S/c1-20(2,3)27(25,26)22-13-7-5-6-12-21-18-8-10-19(11-9-18)24-16-14-23(4)15-17-24/h8-11,21-22H,5-7,12-17H2,1-4H3
InChIKeyYPHXANDWONPAKD-UHFFFAOYSA-N
XLogP2.74
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide 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

N-[5-[4-(2,5-dihydropyrrol-1-yl)anilino]pentyl]-2-methylpropane-2-sulfonamide
CID 70938875
N-(5-anilinopentyl)-2-methylpropane-2-sulfonamide
CID 70939729
2-methyl-N-[5-(4-thiophen-2-ylanilino)pentyl]propane-2-sulfonamide
CID 59230144
5-(tert-butylsulfonylamino)-N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]pentanamide
CID 20630295
N-[4-(4-butylanilino)butyl]-2-methylpropane-2-sulfonamide
CID 70938800
N-tert-butyl-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109031383
1-(4-methylpiperazin-1-yl)-3-[4-(4-methylpiperazin-1-yl)anilino]propan-1-one
CID 109017319
N-hexyl-4-pyrrolidin-1-ylaniline
CID 43228680
N-heptyl-4-piperidin-1-ylaniline
CID 43715656
1-[4-(7-tert-butylsulfonylheptyl)phenyl]-4-methylpiperazine
CID 59545904
2-methyl-N-[5-(2,4,6-trifluoroanilino)pentyl]propane-2-sulfonamide
CID 70939637
N-[5-[[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]pentyl]-2-methylpropane-2-sulfonamide
CID 89118415

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide (CID 59230957) is 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide is CN1CCN(c2ccc(NCCCCCNS(=O)(=O)C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide?
The InChIKey is YPHXANDWONPAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-20(2,3)27(25,26)22-13-7-5-6-12-21-18-8-10-19(11-9-18)24-16-14-23(4)15-17-24/h8-11,21-22H,5-7,12-17H2,1-4H3.
What are the key properties of 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide?
2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide has a molecular weight of 396.60 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[4-(4-methylpiperazin-1-yl)anilino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 59230957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).