N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide

C30H27FN4O2S — CID 70527340

IUPACN-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)n1)c1cccnc1
InChIInChI=1S/C30H27FN4O2S/c31-29-34-27(18-10-21-33-38(36,37)28-19-11-20-32-22-28)23-35(29)30(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,11-17,19-20,22-23,33H,10,18,21H2
InChIKeyATYDIDNWDPQNDV-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.17
Rot. Bonds10

About N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide

N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide (PubChem CID 70527340) has the molecular formula C30H27FN4O2S and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide
PubChem CID70527340
Molecular FormulaC30H27FN4O2S
Molecular Weight526.64 g/mol
Exact Mass526.18
IUPAC NameN-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)n1)c1cccnc1
InChIInChI=1S/C30H27FN4O2S/c31-29-34-27(18-10-21-33-38(36,37)28-19-11-20-32-22-28)23-35(29)30(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,11-17,19-20,22-23,33H,10,18,21H2
InChIKeyATYDIDNWDPQNDV-UHFFFAOYSA-N
XLogP5.17
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide (CID 70527340) is N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide is O=S(=O)(NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c(F)n1)c1cccnc1.
What is the InChIKey of N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide?
The InChIKey is ATYDIDNWDPQNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2S/c31-29-34-27(18-10-21-33-38(36,37)28-19-11-20-32-22-28)23-35(29)30(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-9,11-17,19-20,22-23,33H,10,18,21H2.
What are the key properties of N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide?
N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide has a molecular weight of 526.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-1-tritylimidazol-4-yl)propyl]pyridine-3-sulfonamide is sourced from PubChem (CID 70527340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).