5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide

C21H21ClF2N6O2S — CID 129136274

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide
SMILESCNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cnccn3)cc2Cl)C1
InChIInChI=1S/C21H21ClF2N6O2S/c1-25-14-4-7-30(12-14)19-8-13(23)2-3-17(19)28-18-10-16(24)20(9-15(18)22)33(31,32)29-21-11-26-5-6-27-21/h2-3,5-6,8-11,14,25,28H,4,7,12H2,1H3,(H,27,29)
InChIKeyBVTCAYTZRQVLBC-UHFFFAOYSA-N
MW494.96 g/mol
LogP3.75
Rot. Bonds7

About 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide (PubChem CID 129136274) has the molecular formula C21H21ClF2N6O2S and a molecular weight of 494.96 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide
PubChem CID129136274
Molecular FormulaC21H21ClF2N6O2S
Molecular Weight494.96 g/mol
Exact Mass494.11
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide
SMILESCNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cnccn3)cc2Cl)C1
InChIInChI=1S/C21H21ClF2N6O2S/c1-25-14-4-7-30(12-14)19-8-13(23)2-3-17(19)28-18-10-16(24)20(9-15(18)22)33(31,32)29-21-11-26-5-6-27-21/h2-3,5-6,8-11,14,25,28H,4,7,12H2,1H3,(H,27,29)
InChIKeyBVTCAYTZRQVLBC-UHFFFAOYSA-N
XLogP3.75
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

US10227338, Example 114
CID 129135197
US10227338, Example 112
CID 129135790
US10227338, Example 109
CID 129135800
US10227338, Example 139
CID 129135813
US10227338, Example 113
CID 129135839
US10227338, Example 121
CID 129135856
US10227338, Example 104
CID 129135889
US10227338, Example 110
CID 129136095
US10227338, Example 106
CID 129136099
US10227338, Example 1
CID 129136171
US10227338, Example 26
CID 129136179
US10227338, Example 147
CID 129136198

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide (CID 129136274) is 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide is CNC1CCN(c2cc(F)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cnccn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide?
The InChIKey is BVTCAYTZRQVLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N6O2S/c1-25-14-4-7-30(12-14)19-8-13(23)2-3-17(19)28-18-10-16(24)20(9-15(18)22)33(31,32)29-21-11-26-5-6-27-21/h2-3,5-6,8-11,14,25,28H,4,7,12H2,1H3,(H,27,29).
What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide has a molecular weight of 494.96 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[3-(methylamino)pyrrolidin-1-yl]anilino]-N-pyrazin-2-ylbenzenesulfonamide is sourced from PubChem (CID 129136274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).