3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide

C24H25FN4O3S — CID 118305156

IUPAC3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(-c2ccc(F)cc2)c1)c1cccc(C2CC2NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C24H25FN4O3S/c25-18-4-6-21(7-5-18)29-15-20(14-26-29)28-24(30)17-3-1-2-16(12-17)22-13-23(22)27-19-8-10-33(31,32)11-9-19/h1-7,12,14-15,19,22-23,27H,8-11,13H2,(H,28,30)
InChIKeyWFBJAGZUQNSTJH-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.29
Rot. Bonds6

About 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide

3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide (PubChem CID 118305156) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide
PubChem CID118305156
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC Name3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(-c2ccc(F)cc2)c1)c1cccc(C2CC2NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C24H25FN4O3S/c25-18-4-6-21(7-5-18)29-15-20(14-26-29)28-24(30)17-3-1-2-16(12-17)22-13-23(22)27-19-8-10-33(31,32)11-9-19/h1-7,12,14-15,19,22-23,27H,8-11,13H2,(H,28,30)
InChIKeyWFBJAGZUQNSTJH-UHFFFAOYSA-N
XLogP3.29
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide 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-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide (CID 118305156) is 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(-c2ccc(F)cc2)c1)c1cccc(C2CC2NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide?
The InChIKey is WFBJAGZUQNSTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c25-18-4-6-21(7-5-18)29-15-20(14-26-29)28-24(30)17-3-1-2-16(12-17)22-13-23(22)27-19-8-10-33(31,32)11-9-19/h1-7,12,14-15,19,22-23,27H,8-11,13H2,(H,28,30).
What are the key properties of 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide?
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide has a molecular weight of 468.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 118305156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).