N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide

C23H25ClFN3O2S — CID 66800965

IUPACN-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIInChI=1S/C23H25ClFN3O2S/c24-18-6-7-23-21(14-18)22(16-26-23)17-8-12-28(13-9-17)11-2-1-10-27-31(29,30)20-5-3-4-19(25)15-20/h3-8,14-16,26-27H,1-2,9-13H2
InChIKeyQPXZVVCTRSBLHN-UHFFFAOYSA-N
MW461.99 g/mol
LogP4.81
Rot. Bonds8

About N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide

N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide (PubChem CID 66800965) has the molecular formula C23H25ClFN3O2S and a molecular weight of 461.99 g/mol. Its IUPAC name is N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide
PubChem CID66800965
Molecular FormulaC23H25ClFN3O2S
Molecular Weight461.99 g/mol
Exact Mass461.13
IUPAC NameN-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIInChI=1S/C23H25ClFN3O2S/c24-18-6-7-23-21(14-18)22(16-26-23)17-8-12-28(13-9-17)11-2-1-10-27-31(29,30)20-5-3-4-19(25)15-20/h3-8,14-16,26-27H,1-2,9-13H2
InChIKeyQPXZVVCTRSBLHN-UHFFFAOYSA-N
XLogP4.81
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide (CID 66800965) is N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1.
What is the InChIKey of N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide?
The InChIKey is QPXZVVCTRSBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2S/c24-18-6-7-23-21(14-18)22(16-26-23)17-8-12-28(13-9-17)11-2-1-10-27-31(29,30)20-5-3-4-19(25)15-20/h3-8,14-16,26-27H,1-2,9-13H2.
What are the key properties of N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide?
N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide has a molecular weight of 461.99 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 66800965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).