N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide

C30H37N3O2S — CID 11027534

IUPACN-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C30H37N3O2S/c1-24-14-16-27(17-15-24)36(34,35)33(21-9-8-20-32-19-7-6-18-31)23-30-28-12-4-2-10-25(28)22-26-11-3-5-13-29(26)30/h2-5,10-17,22,32H,6-9,18-21,23,31H2,1H3
InChIKeyIHLDTDMPOWPHOD-UHFFFAOYSA-N
MW503.71 g/mol
LogP5.60
Rot. Bonds13

About N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide

N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 11027534) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID11027534
Molecular FormulaC30H37N3O2S
Molecular Weight503.71 g/mol
Exact Mass503.26
IUPAC NameN-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C30H37N3O2S/c1-24-14-16-27(17-15-24)36(34,35)33(21-9-8-20-32-19-7-6-18-31)23-30-28-12-4-2-10-25(28)22-26-11-3-5-13-29(26)30/h2-5,10-17,22,32H,6-9,18-21,23,31H2,1H3
InChIKeyIHLDTDMPOWPHOD-UHFFFAOYSA-N
XLogP5.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide (CID 11027534) is N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is IHLDTDMPOWPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2S/c1-24-14-16-27(17-15-24)36(34,35)33(21-9-8-20-32-19-7-6-18-31)23-30-28-12-4-2-10-25(28)22-26-11-3-5-13-29(26)30/h2-5,10-17,22,32H,6-9,18-21,23,31H2,1H3.
What are the key properties of N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 503.71 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11027534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).