N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide

C31H39N3O2S — CID 10929381

IUPACN-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C31H39N3O2S/c1-25-15-17-28(18-16-25)37(35,36)34(22-10-2-8-20-33-21-9-7-19-32)24-31-29-13-5-3-11-26(29)23-27-12-4-6-14-30(27)31/h3-6,11-18,23,33H,2,7-10,19-22,24,32H2,1H3
InChIKeyHGWZBUDJTRFVIM-UHFFFAOYSA-N
MW517.74 g/mol
LogP5.99
Rot. Bonds14

About N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide

N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide (PubChem CID 10929381) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
PubChem CID10929381
Molecular FormulaC31H39N3O2S
Molecular Weight517.74 g/mol
Exact Mass517.28
IUPAC NameN-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C31H39N3O2S/c1-25-15-17-28(18-16-25)37(35,36)34(22-10-2-8-20-33-21-9-7-19-32)24-31-29-13-5-3-11-26(29)23-27-12-4-6-14-30(27)31/h3-6,11-18,23,33H,2,7-10,19-22,24,32H2,1H3
InChIKeyHGWZBUDJTRFVIM-UHFFFAOYSA-N
XLogP5.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 55.99
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide (CID 10929381) is N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
The InChIKey is HGWZBUDJTRFVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-25-15-17-28(18-16-25)37(35,36)34(22-10-2-8-20-33-21-9-7-19-32)24-31-29-13-5-3-11-26(29)23-27-12-4-6-14-30(27)31/h3-6,11-18,23,33H,2,7-10,19-22,24,32H2,1H3.
What are the key properties of N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide?
N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide has a molecular weight of 517.74 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminobutylamino)pentyl]-N-(anthracen-9-ylmethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 10929381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).