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

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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).