N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide

C28H30FN3O3S — CID 15622241

IUPACN-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc2[nH]cc3c2c1CC(N(CCCNS(=O)(=O)c1ccc(F)cc1)Cc1ccccc1)C3
InChIInChI=1S/C28H30FN3O3S/c1-35-27-13-12-26-28-21(18-30-26)16-23(17-25(27)28)32(19-20-6-3-2-4-7-20)15-5-14-31-36(33,34)24-10-8-22(29)9-11-24/h2-4,6-13,18,23,30-31H,5,14-17,19H2,1H3
InChIKeyGMJDSXWVZRZWGE-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.65
Rot. Bonds10

About N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide

N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide (PubChem CID 15622241) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide
PubChem CID15622241
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC NameN-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc2[nH]cc3c2c1CC(N(CCCNS(=O)(=O)c1ccc(F)cc1)Cc1ccccc1)C3
InChIInChI=1S/C28H30FN3O3S/c1-35-27-13-12-26-28-21(18-30-26)16-23(17-25(27)28)32(19-20-6-3-2-4-7-20)15-5-14-31-36(33,34)24-10-8-22(29)9-11-24/h2-4,6-13,18,23,30-31H,5,14-17,19H2,1H3
InChIKeyGMJDSXWVZRZWGE-UHFFFAOYSA-N
XLogP4.65
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide (CID 15622241) is N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide is COc1ccc2[nH]cc3c2c1CC(N(CCCNS(=O)(=O)c1ccc(F)cc1)Cc1ccccc1)C3.
What is the InChIKey of N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is GMJDSXWVZRZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c1-35-27-13-12-26-28-21(18-30-26)16-23(17-25(27)28)32(19-20-6-3-2-4-7-20)15-5-14-31-36(33,34)24-10-8-22(29)9-11-24/h2-4,6-13,18,23,30-31H,5,14-17,19H2,1H3.
What are the key properties of N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide?
N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 507.63 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 15622241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).