4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide

C28H29F3N2O2S — CID 24825405

IUPAC4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29F3N2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)36(34,35)32-19-18-25-24-8-5-6-9-26(24)33-27(25)21-12-14-22(15-13-21)28(29,30)31/h5-6,8-17,32-33H,2-4,7,18-19H2,1H3
InChIKeyKUSFUQUHGFZZCU-UHFFFAOYSA-N
MW514.61 g/mol
LogP7.11
Rot. Bonds10

About 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide

4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide (PubChem CID 24825405) has the molecular formula C28H29F3N2O2S and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
PubChem CID24825405
Molecular FormulaC28H29F3N2O2S
Molecular Weight514.61 g/mol
Exact Mass514.19
IUPAC Name4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H29F3N2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)36(34,35)32-19-18-25-24-8-5-6-9-26(24)33-27(25)21-12-14-22(15-13-21)28(29,30)31/h5-6,8-17,32-33H,2-4,7,18-19H2,1H3
InChIKeyKUSFUQUHGFZZCU-UHFFFAOYSA-N
XLogP7.11
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide (CID 24825405) is 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(C(F)(F)F)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is KUSFUQUHGFZZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O2S/c1-2-3-4-7-20-10-16-23(17-11-20)36(34,35)32-19-18-25-24-8-5-6-9-26(24)33-27(25)21-12-14-22(15-13-21)28(29,30)31/h5-6,8-17,32-33H,2-4,7,18-19H2,1H3.
What are the key properties of 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide?
4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 514.61 g/mol, XLogP of 7.11, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-N-[2-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 24825405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).