3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide

C22H31ClFN3OS — CID 143227950

IUPAC3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide
SMILESCCCN(CCC)S(=O)c1ccc2c(c1)c(Cl)nn2C/C(=C/C=C(/F)CC)CC
InChIInChI=1S/C22H31ClFN3OS/c1-5-13-26(14-6-2)29(28)19-11-12-21-20(15-19)22(23)25-27(21)16-17(7-3)9-10-18(24)8-4/h9-12,15H,5-8,13-14,16H2,1-4H3/b17-9+,18-10+
InChIKeyURPGYNWAZBHVSF-BEQMOXJMSA-N
MW440.03 g/mol
LogP6.43
Rot. Bonds11

About 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide

3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide (PubChem CID 143227950) has the molecular formula C22H31ClFN3OS and a molecular weight of 440.03 g/mol. Its IUPAC name is 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide.

Molecular Properties

Compound Name3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide
PubChem CID143227950
Molecular FormulaC22H31ClFN3OS
Molecular Weight440.03 g/mol
Exact Mass439.19
IUPAC Name3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide
SMILESCCCN(CCC)S(=O)c1ccc2c(c1)c(Cl)nn2C/C(=C/C=C(/F)CC)CC
InChIInChI=1S/C22H31ClFN3OS/c1-5-13-26(14-6-2)29(28)19-11-12-21-20(15-19)22(23)25-27(21)16-17(7-3)9-10-18(24)8-4/h9-12,15H,5-8,13-14,16H2,1-4H3/b17-9+,18-10+
InChIKeyURPGYNWAZBHVSF-BEQMOXJMSA-N
XLogP6.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide 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 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide?
The IUPAC name of 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide (CID 143227950) is 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide.
What is the SMILES notation for 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide?
The canonical SMILES for 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide is CCCN(CCC)S(=O)c1ccc2c(c1)c(Cl)nn2C/C(=C/C=C(/F)CC)CC.
What is the InChIKey of 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide?
The InChIKey is URPGYNWAZBHVSF-BEQMOXJMSA-N. The full InChI is InChI=1S/C22H31ClFN3OS/c1-5-13-26(14-6-2)29(28)19-11-12-21-20(15-19)22(23)25-27(21)16-17(7-3)9-10-18(24)8-4/h9-12,15H,5-8,13-14,16H2,1-4H3/b17-9+,18-10+.
What are the key properties of 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide?
3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide has a molecular weight of 440.03 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(2E,4E)-2-ethyl-5-fluorohepta-2,4-dienyl]-N,N-dipropylindazole-5-sulfinamide is sourced from PubChem (CID 143227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).