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

C21H24FN3O3S — CID 15622253

IUPAC4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide
SMILESCOc1ccc2[nH]cc3c2c1CC(NCCCNS(=O)(=O)c1ccc(F)cc1)C3
InChIInChI=1S/C21H24FN3O3S/c1-28-20-8-7-19-21-14(13-24-19)11-16(12-18(20)21)23-9-2-10-25-29(26,27)17-5-3-15(22)4-6-17/h3-8,13,16,23-25H,2,9-12H2,1H3
InChIKeyNKAZCFXGFFFKGP-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.74
Rot. Bonds8

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

4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide (PubChem CID 15622253) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide
PubChem CID15622253
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide
SMILESCOc1ccc2[nH]cc3c2c1CC(NCCCNS(=O)(=O)c1ccc(F)cc1)C3
InChIInChI=1S/C21H24FN3O3S/c1-28-20-8-7-19-21-14(13-24-19)11-16(12-18(20)21)23-9-2-10-25-29(26,27)17-5-3-15(22)4-6-17/h3-8,13,16,23-25H,2,9-12H2,1H3
InChIKeyNKAZCFXGFFFKGP-UHFFFAOYSA-N
XLogP2.74
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
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 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide (CID 15622253) is 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide is COc1ccc2[nH]cc3c2c1CC(NCCCNS(=O)(=O)c1ccc(F)cc1)C3.
What is the InChIKey of 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide?
The InChIKey is NKAZCFXGFFFKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-28-20-8-7-19-21-14(13-24-19)11-16(12-18(20)21)23-9-2-10-25-29(26,27)17-5-3-15(22)4-6-17/h3-8,13,16,23-25H,2,9-12H2,1H3.
What are the key properties of 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide?
4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 15622253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).