1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

C21H22FN3O3S2 — CID 16827556

IUPAC1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H22FN3O3S2/c1-13(2)14-5-10-17-19(12-14)29-21(23-17)24-20(26)18-4-3-11-25(18)30(27,28)16-8-6-15(22)7-9-16/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,23,24,26)
InChIKeyYKVWILGQNFRGPT-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.35
Rot. Bonds5

About 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 16827556) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID16827556
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H22FN3O3S2/c1-13(2)14-5-10-17-19(12-14)29-21(23-17)24-20(26)18-4-3-11-25(18)30(27,28)16-8-6-15(22)7-9-16/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,23,24,26)
InChIKeyYKVWILGQNFRGPT-UHFFFAOYSA-N
XLogP4.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide 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 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide (CID 16827556) is 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is CC(C)c1ccc2nc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YKVWILGQNFRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-13(2)14-5-10-17-19(12-14)29-21(23-17)24-20(26)18-4-3-11-25(18)30(27,28)16-8-6-15(22)7-9-16/h5-10,12-13,18H,3-4,11H2,1-2H3,(H,23,24,26).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16827556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).